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Index

$2e-ints´_shell_statistics
Keywords for Parallel Runs | Keywords for Parallel Runs
$2e-ints_shell_statistics
Keywords for Parallel Runs | Keywords for Parallel Runs
$actual step
Other Features and Known
$alpha shells
How to use | Stability Analysis | UHF | UHF
$anadens
Default density analysis and | The general density analysis
$atoms
Description of the commands | Calculation Setup | Calculation Setup | Keywords for System Specification | Keywords for System Specification | RI | RI-JK | General keywords | RIMP2: Essential Keywords
$barrier
Keywords for Module Frog
$basis
Description of the commands | Optimization of General Coordinates | Optimization of Basis Sets | Optimization of Basis Sets | Simultaneous Optimization of Basis | General Keywords | RELAX Output Data Groups
$beta shells
How to use | Stability Analysis | UHF | UHF
$boys
Keywords for Module Moloch
$c1algorithm
RIMP2: Essential Keywords
$cabs
Prerequisites | Prerequisites
$cbas
Prerequisites | Calculations with rimp2 and | Calculations with rimp2 and | Prerequisites | Prerequisites | Prerequisites | How To Perform a | Prerequisites | RIMP2: Essential Keywords | Keywords for Module Ricc2 | Keywords for Module Ricc2
$cbasopt
RIMP2: Essential Keywords
$cc2_natocc
Keywords for Module Ricc2
$cdspectrum
Vertical Excitation and CD | general keywords | Keywords for Module Ricc2
$cgrad
Keywords for Module Ricc2 | Keywords for Module Ricc2
$closed shells
Description of Commands | Description of Commands | How to use | RHF | Keywords for Modules Dscf | RHF/ROHF | UHF
$constraints
Keywords for Module Frog | Keywords for Module Frog
$coord
Main Geometry Menu | Main Geometry Menu | Main Geometry Menu | Optimization of General Coordinates | Optimization of General Coordinates | Structure Optimizations Using Internal | Structure Optimization in Cartesian | Simultaneous Optimization of Basis | Optimization of Structure and | Calculation Setup | Calculation Setup | Calculation Setup | Vibrational frequencies with fixed | Visualization of Molecular Geometry | General Keywords | Keywords for Module Uff | Input Data Blocks Needed | UFF Output Data Blocks | RELAX Output Data Groups
$coordinateupdate
Optimization of General Coordinates | Keywords for Module Relax
dqmax
Keywords for Module Relax
interpolate
Keywords for Module Relax
statistics
Keywords for Module Relax
$corrgrad
Input Data Blocks Needed
$cosmo
Keywords for Cosmo | Keywords for Cosmo | Keywords for Cosmo | Keywords for Cosmo | Isodensity Cavity: | Radii based Isosurface Cavity: | COSMO in Numerical Frequency
allocate_nps
Keywords for Cosmo
ampran
Keywords for Cosmo
cavity
Keywords for Cosmo
closed
Keywords for Cosmo
open
Keywords for Cosmo
disex
Keywords for Cosmo
epsilon
Keywords for Cosmo
nppa
Keywords for Cosmo
nspa
Keywords for Cosmo
phsran
Keywords for Cosmo
refind
Keywords for Cosmo
routf
Keywords for Cosmo
rsolv
Keywords for Cosmo
use_old_amat
Keywords for Cosmo
$cosmo_atoms
Keywords for Cosmo | Keywords for Cosmo | Keywords for Cosmo
$cosmo_isodens
Isodensity Cavity: | Isodensity Cavity:
$cosmo_isorad
Radii based Isosurface Cavity:
$cosmo_out file=
Keywords for Cosmo
$csconv
Keywords for Module Mpshift
$csconvatom
Keywords for Module Mpshift
$csmp2
How to Perform a | Keywords for Module Mpshift
$current
Keywords for Module Frog
$D2-diagnostic
Keywords for Module Ricc2
$denconv
Energy and Gradient Calculations | Preliminaries | Prerequisites | Calculations with rimp2 and | Calculations with mpgrad | LT-SOS-RI-MP2 with $ \cal {O}$($ \cal {N}$4) scaling | Prerequisites | Prerequisites | Prerequisites | Important options: | Keywords for Modules Dscf | ESCF calculations | Keywords for Module Ricc2
$dft
Energy and Gradient Calculations | How to use | Integral direct algorithm. | Prerequisites | Keywords for Modules Dscf | DFT | LHF | Two-component SCF (GHF) | Keywords for Modules Grad | General keywords
batchsize
Keywords for Modules Dscf
functional
Keywords for Modules Dscf
debug
Keywords for Modules Dscf
dgrenze
Keywords for Modules Dscf
diffuse
Keywords for Modules Dscf
fgrenze
Keywords for Modules Dscf
fullshell
Keywords for Modules Dscf
functional
DFT
gridordering
Keywords for Modules Dscf
gridsize
Keywords for Modules Dscf | DFT
gridtype
Keywords for Modules Dscf
nkk
Keywords for Modules Dscf
nphi
Keywords for Modules Dscf
ntheta
Keywords for Modules Dscf
old_RbCs_xi
Keywords for Modules Dscf
qgrenze
Keywords for Modules Dscf
radsize
Keywords for Modules Dscf
reference
Keywords for Modules Dscf
rhostart
Keywords for Modules Dscf
rhostop
Keywords for Modules Dscf
sgrenze
Keywords for Modules Dscf
symblock1
Keywords for Modules Dscf
symblock2
Keywords for Modules Dscf
test-integ
Keywords for Modules Dscf | LHF
weight derivatives
Keywords for Modules Dscf
$dkhorder
Using the Douglas-Kroll-Hess (DKH) | Scalar-relativistic Douglas-Kroll-Hess (DKH) Hamiltonian
$dkhorder 2
Using the Douglas-Kroll-Hess (DKH)
$dkhparam
Using the Douglas-Kroll-Hess (DKH) | Scalar-relativistic Douglas-Kroll-Hess (DKH) Hamiltonian
$dkhparam 1
Using the Douglas-Kroll-Hess (DKH)
$dkhparam 2
Using the Douglas-Kroll-Hess (DKH)
$dkhparam 3
Using the Douglas-Kroll-Hess (DKH)
$dkhparam 4
Using the Douglas-Kroll-Hess (DKH)
$dkhparam 5
Using the Douglas-Kroll-Hess (DKH)
$drvopt
Menu drv | Analysis of Normal Modes | Keywords for Modules Grad | General keywords
basis on
Optimization of Basis Sets
$drvtol
Menu drv
$dsenex
Seminumeric HF-Exchange
$ecp
Other features. | General Keywords
$egrad
Optimization of General Coordinates | Optimization of Basis Sets | Simultaneous Optimization of Basis | Keywords for Module Ricc2 | Input Data Blocks Needed | Other Input/Output data used
$electrostatic field
Other features. | Keywords for Modules Dscf | Keywords for Modules Dscf
$embed
Calculation Setup | Calculation Setup | Calculation Setup | Calculation Setup | Calculation Setup | Calculation Setup | Calculation Setup | Keywords for Periodic Electrostatic | Keywords for Periodic Electrostatic
cell
Keywords for Periodic Electrostatic
charges
Keywords for Periodic Electrostatic
cluster
Keywords for Periodic Electrostatic
content
Keywords for Periodic Electrostatic
epsilon
Keywords for Periodic Electrostatic
lmaxmom
Keywords for Periodic Electrostatic
periodic
Keywords for Periodic Electrostatic
potval
Keywords for Periodic Electrostatic
wsicl
Keywords for Periodic Electrostatic
$end
Main Geometry Menu | General Keywords
$energy
How to use | Excited State Geometry Optimizations | General Keywords | Keywords for Module Ricc2 | Keywords for Module Ricc2
$escfiterlimit
general keywords
$esp_fit
Keywords for wave function
$ex_energies
Keywords for Module Frog
$excitation
Orbital-relaxed first-order properties and
$excitations
Prerequisites | How To Perform a | Running excitation energy calculations: | Orbital-unrelaxed first-order properties | Ground to excited state | Transition moments between excited | Excitation energies with CCSD: | Keywords for Module Ricc2 | Keywords for Module Ricc2 | Keywords for Module Ricc2
bothsides
Keywords for Module Ricc2
conv
Keywords for Module Ricc2
exprop
Orbital-unrelaxed first-order properties | Keywords for Module Ricc2
irrep
Keywords for Module Ricc2
leftopt
Keywords for Module Ricc2
preopt
Keywords for Module Ricc2
spectrum
Ground to excited state | Keywords for Module Ricc2
thrdiis
Keywords for Module Ricc2
tmexc
Transition moments between excited | Keywords for Module Ricc2
xgrad
Keywords for Module Ricc2
$exopt
Excited State Geometry Optimizations | Excited State Force Constant | Keywords for Module Egrad
$fermi
SCF options | Keywords for Modules Dscf
hlcrt
Keywords for Modules Dscf
nue
Keywords for Modules Dscf
stop
Keywords for Modules Dscf
tmend
Keywords for Modules Dscf
tmfac
Keywords for Modules Dscf
tmstrt
Keywords for Modules Dscf
$firstorder
Keywords for Modules Dscf
$fldopt
Other features. | Keywords for Modules Dscf | Keywords for Modules Dscf
1st derivative
Keywords for Modules Dscf
2nd derivative
Keywords for Modules Dscf
edelt
Keywords for Modules Dscf
fields
Keywords for Modules Dscf
geofield
Keywords for Modules Dscf
$forceapprox
Definition of Internal Coordinates | Structure Optimizations Using Internal | Structure Optimization in Cartesian | Structure Optimization in Cartesian | Optimization of Basis Sets | Simultaneous Optimization of Basis | Optimization of Structure and | Conversion of Cartesian Coordinates, | Initialization of Force Constant | General Keywords | Keywords for Module Relax | Keywords for Module Relax | Input Data Blocks Needed | Input Data Blocks Needed | Input Data Blocks Needed | RELAX Output Data Groups
format
Input Data Blocks Needed
$forceconv
General keywords | General keywords
$forceinit
The Geometry Main Menu | Keywords for Module Relax | Keywords for Module Relax | Input Data Blocks Needed
diag
Keywords for Module Relax
carthess
Keywords for Module Relax
default
Keywords for Module Relax
individual
Keywords for Module Relax
off
Structure Optimizations Using Internal | Keywords for Module Relax
on
The Geometry Main Menu | Structure Optimizations Using Internal | Initialization of Force Constant | Keywords for Module Relax | Input Data Blocks Needed
carthess
The Geometry Main Menu | Initialization of Force Constant | Input Data Blocks Needed
diag
Initialization of Force Constant
$forceiterlimit
General keywords | General keywords
$forcestatic
RELAX Output Data Groups
$forceupdate
Structure Optimizations Using Internal | Keywords for Module Relax | RELAX Output Data Groups
ahlrichs
Keywords for Module Relax
indgeo
Keywords for Module Relax
maxgeo
Keywords for Module Relax
numgeo
Keywords for Module Relax
allow
Keywords for Module Relax
bfgs
Keywords for Module Relax
damping
Keywords for Module Relax
dfp
Keywords for Module Relax
dfp-bfgs
Keywords for Module Relax
diagonal
Keywords for Module Relax
ms
Keywords for Module Relax
offdamp
Keywords for Module Relax
offreset
Keywords for Module Relax
pulay
Keywords for Module Relax | RELAX Output Data Groups
fail
Keywords for Module Relax
maxpul
Keywords for Module Relax
minpul
Keywords for Module Relax
modus
Keywords for Module Relax
numpul
Keywords for Module Relax
reseig
Keywords for Module Relax
scale
Keywords for Module Relax
schlegel
Keywords for Module Relax
thrbig
Keywords for Module Relax
threig
Keywords for Module Relax
$freeze
Other features. | Prerequisites | Calculations with rimp2 and | Calculations with rimp2 and | Calculations with mpgrad | LT-SOS-RI-MP2 with $ \cal {O}$($ \cal {N}$4) scaling | Prerequisites | Prerequisites | Prerequisites | Prerequisites | Keywords Valid for Both | RIMP2: Essential Keywords | Keywords for Module Ricc2
$gap_threshold
Keywords for Module Frog
$gdiis
How to use | Two-component SCF (GHF)
$gdiishistory
Keywords for Module Relax
$global
Optimization of General Coordinates | Optimization of Structure and | Keywords for Module Relax | RELAX Output Data Groups
$globgrad
Optimization of General Coordinates | Optimization of General Coordinates | Optimization of Structure and | Input Data Blocks Needed
$grad
Optimization of General Coordinates | Optimization of General Coordinates | Structure Optimizations Using Internal | Structure Optimization in Cartesian | Simultaneous Optimization of Basis | Optimization of Structure and | Visualization of Molecular Geometry | General Keywords | Keywords for Module Ricc2 | Keywords for Module Ricc2 | Input Data Blocks Needed | Other Input/Output data used
$grad_send_dens
Keywords for Parallel Runs
$grid
Option plot | Option plot | Keywords for Module Moloch
$h0hessian
Hessian matrix
$hessian
Menu drv | Optimization of General Coordinates | Conversion of Cartesian Coordinates, | Initialization of Force Constant | General keywords | General keywords | Keywords for Module Relax
$hessian (projected)
Menu drv | Input Data Blocks Needed
$hotfcht
General keywords
$incore
OpenMP parallelization of dscf | Keywords for Modules Dscf
$intdef
Main Geometry Menu | Main Geometry Menu | Definition of Internal Coordinates | Definition of Internal Coordinates | Structure Optimizations Using Internal | Structure Optimizations Using Internal | Analysis of Normal Modes | General Keywords | Keywords for Module Relax | Keywords for Module Relax | Keywords for Module Relax | Input Data Blocks Needed
$integral_ex
Keywords for Module Frog
$interconversion
Purpose | Keywords for Module Relax
maxiter
Keywords for Module Relax
on
Definition of Internal Coordinates | Keywords for Module Relax
qconv
Keywords for Module Relax
$ironly
General keywords
$isopts
General keywords
$isosub
General keywords | General keywords | General keywords
$jbas
Prerequisites | Prerequisites | General Keywords | RI
$jkbas
Prerequisites | Prerequisites | Prerequisites | Prerequisites | RI-JK
$ke_control
Keywords for Module Frog | Keywords for Module Frog | Keywords for Module Frog
$kramers
How to use | Two-component SCF (GHF)
$laplace
Calculations with rimp2 and | LT-SOS-RI-MP2 with $ \cal {O}$($ \cal {N}$4) scaling | LT-SOS-RI-MP2 with $ \cal {O}$($ \cal {N}$4) scaling | Second-Order Approximate Coupled-Cluster (CC2) | Spin-component scaling approaches (SCS/SOS) | Keywords for Module Ricc2 | Keywords for Module Ricc2
conv
Keywords for Module Ricc2
$last excitation energy change
Excited State Geometry Optimizations
$last MP2 energy change
Keywords for Module Relax
$last SCF energy change
Keywords for Module Relax
$last step
relax
General Keywords
$lcg
Calculations with rimp2 and | Prerequisites | Prerequisites | Prerequisites | Prerequisites | How To Perform a | Keywords for Module Ricc2
$les
Hessian matrix | Prerequisites | General keywords | General keywords
all
General keywords
$lesiterlimit
General keywords
$lhf
How to do LHF | How to do LHF
$localize
Generation of localized MOs: | Keywords for wave function | Keywords for wave function
mo
Keywords for wave function
sweeps
Keywords for wave function
thrcont
Keywords for wave function
$lock off
General Keywords
$loewdin
Keywords for Module Moloch
$log
Keywords for Module Frog
$log_history
Keywords for Module Frog | Keywords for Module Frog | Keywords for Module Frog
$m-matrix
The m-Matrix | Keywords for Module Relax
$mao
Keywords for Module Moloch
$mao selection
Keywords for wave function
$marij
Prerequisites | MARI-J | MARI-J
extmax
MARI-J | MARI-J
lmaxmom
MARI-J | MARI-J
nbinmax
MARI-J | MARI-J
precision
MARI-J | MARI-J
thrmom
MARI-J | MARI-J
wsindex
MARI-J | MARI-J
$maxcor
OpenMP parallelization of dscf | 2nd analytical derivatives | Prerequisites | Calculations with rimp2 and | Calculations with rimp2 and | Prerequisites | Prerequisites | Prerequisites | Memory requirements: | Memory requirements: | Important options: | Important options: | Prerequisites | Prerequisites | General keywords | Keywords Valid for Both | Keywords Valid for Both | MPGRAD: Essential Keywords | RIMP2: Essential Keywords | Keywords for Module Ricc2 | Keywords for Module Ricc2 | Keywords for Module Ricc2 | Keywords for Module Ricc2
$maximum norm of
basis set gradient
RELAX Output Data Groups
cartesian gradient
RELAX Output Data Groups
internal gradient
RELAX Output Data Groups
$md_action
Keywords for Module Frog | Keywords for Module Frog | Keywords for Module Frog | Keywords for Module Frog
$md_status
Keywords for Module Frog | Keywords for Module Frog
$mo output format
Keywords for Modules Dscf | Keywords for Modules Dscf
$mo-diagram
Keywords for Modules Dscf
$mointunit
Prerequisites | Calculations with mpgrad | How to Perform a | MPGRAD: Essential Keywords | Keywords for Module Mpshift
$moments
Keywords for Module Moloch | Keywords for wave function
$moprint
Keywords for Modules Dscf
$mp2energy
Energy and Gradient Calculations | Prerequisites | Keywords Valid for Both | RIMP2: Essential Keywords
$mp2energy SCS
Keywords Valid for Both
$mp2energy SCS pt=val1 ps=val2
Keywords Valid for Both
$mp2occ
Comments on the Output | RIMP2: Essential Keywords
$mp2pair
MPGRAD: Optional Keywords
$mulliken
Keywords for Module Moloch
$mvd
Relativistic corrections: | Keywords for wave function
$nac
Keywords for Module Frog
$nac_matrix
Keywords for Module Frog
$nacme
Keywords for Module Egrad
$natoms
Keywords for Module Frog
$natural orbital
occupation
General Keywords
$natural orbital occupation file=natural
Keywords for wave function
$natural orbitals
General Keywords | Keywords for Modules Dscf | Keywords for Modules Dscf
occupation
Keywords for Modules Dscf
$natural orbitals file=natural
Keywords for wave function
$newcoord
Calculation of Vibrational Frequencies
$nmr
How to Perform a
dft
How to Perform a
mp2
How to Perform a
rhf
How to Perform a
shielding constants
How to Perform a
$nomw
Hessian matrix | General keywords
$noproj
General keywords
$nosalc
General keywords
$nprhessian
General keywords
$nprvibrational normal modes
General keywords
$nprvibrational spectrum
General keywords
$nsteps
Keywords for Module Frog
$numprocs
Keywords for Parallel Runs | Keywords for Parallel Runs | Keywords for Parallel Runs
$oldgrad
Other Input/Output data used
$open shells
Description of Commands | Description of Commands | RHF | RHF/ROHF
$operating system
General Keywords
$optimize
Purpose | Optimization of General Coordinates | Optimization of General Coordinates | Analysis of Normal Modes | Keywords for Module Relax
basis
Optimization of General Coordinates | Keywords for Module Relax
logarithm
Keywords for Module Relax
scale
Keywords for Module Relax
cartesian
Optimization of General Coordinates | Keywords for Module Relax
global
Optimization of General Coordinates | Keywords for Module Relax
internal
Optimization of General Coordinates | Definition of Internal Coordinates | Keywords for Module Relax | Keywords for Module Relax
redundant
Optimization of General Coordinates | Keywords for Module Relax
$paboon
Keywords for Module Moloch
$parallel_parameters
Keywords for Parallel Runs | Keywords for Parallel Runs
$parallel_platform
Linear Algebra Settings | Keywords for Parallel Runs
$pardft
Keywords for Parallel Runs
$path
General Keywords
$point_charges
Other features. | Keywords for Modules Dscf
$points
Option potential | Option potential | Option potential | Option plot | Keywords for Module Moloch
$pointval
The general density analysis | Calculation of data on | Electron densities | Keywords for wave function
dens
Keywords for wave function
fld
Electric fields | Keywords for wave function
fmt
Keywords for wave function
cub
Keywords for wave function
map
Keywords for wave function
plt
Keywords for wave function
txt
Keywords for wave function
vec
Keywords for wave function
xyz
Keywords for wave function
geo
Non-default grids | Keywords for wave function
line
Keywords for wave function
plane
Keywords for wave function
point
Keywords for wave function
integrate
Keywords for wave function
lmo
Localised molecular orbitals | Keywords for wave function
mo
Canonical molecular orbitals. | Keywords for wave function
nao
Natural atomic orbitals
nmo
Keywords for wave function
nto
Natural transition orbitals
pot
Electrostatic potentials | Keywords for wave function
xc
Exchange-correlation potentials | Keywords for wave function
$pop
Population analyses: | Keywords for wave function | Keywords for wave function
atoms
Keywords for wave function
dos
Keywords for wave function
lall
Keywords for wave function
mo
Keywords for wave function
netto
Keywords for wave function
overlap
Keywords for wave function
thrpl
Keywords for wave function
$pop nbo
Population analyses: | Keywords for wave function
$pop paboon
Population analyses: | Keywords for wave function
$pople
Keywords for System Specification
$prediag
Keywords for Modules Dscf | Keywords for Modules Dscf
$printlevel
Keywords for Module Ricc2 | Keywords for Module Ricc2
$properties
Properties | Properties | Keywords for Module Moloch
$ramanonly
General keywords
$redund_inp
Keywords for redundant internal
$redundant
Structure Optimizations Using Internal | Analysis of Normal Modes | Keywords for Module Relax | Input Data Blocks Needed
$response
LT-SOS-RI-MP2 with $ \cal {O}$($ \cal {N}$4) scaling | Prerequisites | Ground State Properties, Gradients | Default density analysis and | Keywords for Module Ricc2 | Keywords for Module Ricc2 | Keywords for Module Ricc2
conv
Keywords for Module Ricc2
fop
Keywords for Module Ricc2
gradient
Keywords for Module Ricc2
nosemicano
Keywords for Module Ricc2
nozpreopt
Keywords for Module Ricc2
semicano
Keywords for Module Ricc2
thrsemi
Keywords for Module Ricc2
zconv
Keywords for Module Ricc2
zpreopt
Keywords for Module Ricc2
$restart
Keywords for Modules Dscf
$restartd
Keywords for Modules Dscf | Keywords for Modules Dscf | Keywords for Modules Dscf
$ricc2
Calculations with rimp2 and | Fast RI-MP2 calculations with | RI-MP2-F12 Calculations | LT-SOS-RI-MP2 with $ \cal {O}$($ \cal {N}$4) scaling | Prerequisites | How To Perform a | Required input data: | Diagnostics: | Running excitation energy calculations: | Ground State Properties, Gradients | Visualization of densities and | Spin-component scaling approaches (SCS/SOS) | Spin-component scaling approaches (SCS/SOS) | Prerequisites | Important options: | Important options: | Important options: | Keywords for Module Ricc2 | Keywords for Module Ricc2 | Keywords for Module Ricc2 | Keywords for Module Ricc2 | Keywords for Module Ricc2 | Keywords for Module Ricc2
adc(2)
Keywords for Module Ricc2
cc2
Keywords for Module Ricc2
ccs
Keywords for Module Ricc2
cis
Keywords for Module Ricc2
cis(d)
Keywords for Module Ricc2
cisdinf
Keywords for Module Ricc2
conv
Keywords for Module Ricc2
d1diag
Keywords for Module Ricc2
fmtprop
Keywords for Module Ricc2
geoopt
Ground State Properties, Gradients | Keywords for Module Ricc2
gsonly
Keywords for Module Ricc2
hard_restart
Keywords for Module Ricc2
iprint
Keywords for Module Ricc2
lindep
Keywords for Module Ricc2
maxiter
Keywords for Module Ricc2
maxred
Keywords for Module Ricc2
mp2
Keywords for Module Ricc2
mxdiis
Keywords for Module Ricc2
nohard_restart
Keywords for Module Ricc2
norestart
Keywords for Module Ricc2
oconv
Keywords for Module Ricc2
restart
Keywords for Module Ricc2
scs
Keywords for Module Ricc2
sos
Keywords for Module Ricc2
$ricore
RI-J calculations | RI-J calculations | RI-J calculations | Hartree-Fock and DFT Calculations | Prerequisites | Integral direct algorithm. | Vertical Excitation and CD | Prerequisites | RI | RI-JK | Keywords for Parallel Runs | Keywords for Parallel Runs
$ricore_slave
Keywords for Parallel Runs
$ridft
Integral direct algorithm. | Vertical Excitation and CD | RI | MARI-J
$rij
How to use | How to use | RI | Two-component SCF (GHF)
$rik
Hartree-Fock and DFT Calculations | How to use | Prerequisites | RI | RI-JK | Two-component SCF (GHF)
$ripop
RI
$rir12
Calculations with rimp2 and | RI-MP2-F12 Calculations | RI-MP2-F12 Calculations | RI-MP2-F12 Calculations | RI-MP2-F12 Calculations | Prerequisites | Prerequisites | Prerequisites | How To Perform a | Explicitly-correlated CCSD(F12) methods: | Keywords for Module Ricc2 | Keywords for Module Ricc2
ansatz
Keywords for Module Ricc2
cabs
Keywords for Module Ricc2
cabsingles
Keywords for Module Ricc2
ccsdapprox
Keywords for Module Ricc2
comaprox
Keywords for Module Ricc2
corrfac
Keywords for Module Ricc2
examp
Keywords for Module Ricc2
pairenergy
Keywords for Module Ricc2
r12model
Keywords for Module Ricc2
r12orb
Keywords for Module Ricc2
$rirpa
Prerequisites
$rohf
RHF/ROHF | RHF/ROHF
$roothaan
RHF | RHF/ROHF | RHF/ROHF
$rpaconv
Simultaneous vector iteration. | ESCF calculations | general keywords
$rpacor
Vertical Excitation and CD | Vertical Excitation and CD | general keywords
$rundimensions
Keywords for Modules Dscf
$scfconv
Energy and Gradient Calculations | Excited states, frequency-dependent properties, | Preliminaries | Keywords for Modules Dscf | Keywords for Modules Dscf | ESCF calculations | Keywords for Module Ricc2
settings for
AOFORCE
Prerequisites
NUMFORCE
Prerequisites
$scfdenapproxl
Keywords for Modules Dscf | Keywords for Modules Dscf
$scfdiis
Keywords for Modules Dscf | Keywords for Modules Dscf
$scfdump
Keywords for Modules Dscf | Keywords for Modules Dscf | Keywords for Modules Dscf | Keywords for Modules Dscf
$scfinstab
Hartree-Fock and DFT Calculations | Simultaneous vector iteration. | general keywords
ciss
ESCF calculations
cist
ESCF calculations
dynpol
ESCF calculations
non-real
ESCF calculations
polly
ESCF calculations
rpas
ESCF calculations
rpat
ESCF calculations
singlet
ESCF calculations
spinflip
ESCF calculations
triplet
ESCF calculations
ucis
ESCF calculations
urpa
ESCF calculations
$scfintunit
Setting up the parallel | OpenMP parallelization of dscf | Integral direct algorithm. | Keywords for Modules Dscf | Keywords for Modules Dscf | Keywords for Modules Dscf | Keywords for Modules Dscf | Keywords for Modules Dscf | Keywords for Module Ricc2 | Keywords for Module Mpshift
file
Keywords for Modules Dscf
size
Keywords for Modules Dscf
unit
Keywords for Modules Dscf
$scfiterinfo
Keywords for Modules Dscf
$scfiterlimit
Keywords for Modules Dscf
$scfmo
Description of Commands | Description of Commands | General Keywords | Keywords for System Specification | Keywords for Modules Dscf | Keywords for Modules Dscf | Keywords for Modules Dscf | Keywords for Modules Dscf | Keywords for Modules Dscf | Keywords for Modules Dscf | UHF | Keywords for Module Mpshift
expanded
Keywords for Modules Dscf
file
Keywords for Modules Dscf
format
Keywords for Modules Dscf
none
Description of Commands | Keywords for Modules Dscf
scfconv
Keywords for Modules Dscf
scfdump
Keywords for Modules Dscf
$scfmo none
Description of Commands
$scforbitalorder
Keywords for Modules Dscf
$scforbitalshift
Keywords for Modules Dscf
automatic
Keywords for Modules Dscf
closedshell
Keywords for Modules Dscf
individual
Keywords for Modules Dscf
noautomatic
Keywords for Modules Dscf
$scftol
Keywords for Modules Dscf | Keywords for Modules Dscf | Keywords for Module Ricc2 | Keywords for Module Mpshift
$scratch
$scratch
files
Keywords for Module Mpshift
files
Keywords for Parallel Runs
$scratch files
Keywords for Modules Dscf | Keywords for Module Relax | Keywords for Parallel Runs
$seed
Keywords for Module Frog
$senex
Seminumeric HF-Exchange
$sh_coeffs
Keywords for Module Frog
$sharedtmpdir
Parallel RI-MP2 and RI-CC2
$soes
Point group symmetry. | Vertical Excitation and CD | Excited State Geometry Optimizations | Excited State Geometry Optimizations | ESCF calculations | general keywords | Keywords for Module Egrad | Keywords for Module Egrad
$soghf
How to use | How to use | Fit of charges due | Two-component SCF (GHF)
$spectrum
Vertical Excitation and CD | general keywords | Keywords for Module Ricc2
$spinor
How to use
$start vector
generation
Stability Analysis | general keywords
$statistics
Keywords for Modules Dscf | Keywords for Modules Dscf | Keywords for Modules Dscf
dscf
Prerequisites | General Keywords | Keywords for Modules Dscf
dscf parallel
Keywords for Modules Dscf | Keywords for Parallel Runs
grad parallel
Keywords for Parallel Runs
kora
Keywords for Modules Dscf
mpgrad
Calculations with mpgrad | General Keywords | Keywords for Modules Dscf | MPGRAD: Essential Keywords
mpshift
How to Perform a
off
General Keywords | Keywords for Modules Dscf
polly
Keywords for Modules Dscf
$statpt
General Information | General Information | Finding Minima | Keywords for Module Statpt
bfgs
Hessian matrix
hssfreq
Keywords for Module Statpt
hssidiag
Keywords for Module Statpt
itrvec
General Information | Keywords for Module Statpt
keeptmode
Keywords for Module Statpt
powell
Hessian matrix
radmax
Keywords for Module Statpt
radmin
Keywords for Module Statpt
threchange
General Information
thrmax-displ
General Information
thrmaxgrad
General Information
thrrmsdispl
General Information
thrrmsgrad
General Information
tradius
General Information | Keywords for Module Statpt
update
Keywords for Module Statpt
$sum
rules
general keywords
$surface_hopping
Keywords for Module Frog
$suspend off
General Keywords
$symmetry
Point group symmetry. | Keywords for System Specification
$thime
Hartree-Fock and DFT Calculations | Prerequisites | Integral direct algorithm. | Keywords for Modules Dscf | Keywords for Modules Dscf | Keywords for Module Ricc2 | Keywords for Module Mpshift
$thize
Hartree-Fock and DFT Calculations | Prerequisites | Integral direct algorithm. | How to Perform a | Keywords for Modules Dscf | Keywords for Modules Dscf | Keywords for Modules Dscf | Keywords for Module Ricc2 | Keywords for Module Mpshift
$title
Keywords for System Specification | Keywords for Module Frog
$tmpdir
Parallel RI-MP2 and RI-CC2 | Parallel RI-MP2 and RI-CC2 | Parallel RI-MP2 and RI-CC2 | Parallel RI-MP2 and RI-CC2 | Parallel RI-MP2 and RI-CC2 | RIMP2: Essential Keywords | Keywords for Module Ricc2
$tplot
Comments on the Output | Comments on the Output | RIMP2: Essential Keywords
$traloop
Prerequisites | Calculations with mpgrad | Calculations with mpgrad | How to Perform a | MPGRAD: Essential Keywords | Keywords for Module Mpshift | Keywords for Parallel Runs
$trand
Keywords for Module Mpshift
$trast
Keywords for Module Mpshift
$TURBODIR/uff/parms.in
Input Data Blocks Needed
$turbomole
Keywords for Module Frog
$twoint
Prerequisites
$uff
How to Perform a | Keywords for Module Uff | Keywords for Module Uff
maxcycle
How to Perform a
$uffgradient
Keywords for Module Uff | UFF Output Data Blocks
$uffhessian
Keywords for Module Uff | UFF Output Data Blocks
$ufftopology
Keywords for Module Uff | Input Data Blocks Needed | UFF Output Data Blocks
$uhf
UHF | UHF | UHF | UHF
$uhfmo_alpha
Stability Analysis | General Keywords | Keywords for Modules Dscf | UHF | UHF
$uhfmo_beta
Stability Analysis | General Keywords | Keywords for Modules Dscf | UHF
$userdefined bonds
General Keywords
$vdw_fit
Keywords for Module Moloch
$velocity gauge
general keywords
(non)-append mode
Description of the commands
*
Preparing your input file
-central
Vibrational frequencies with fixed
-fanal
The general density analysis
-frznuclei
Vibrational frequencies with fixed | Vibrational frequencies with fixed | Vibrational frequencies with fixed | Vibrational frequencies with fixed
-relax
Options | Options
.map
The general density analysis | Keywords for wave function
.sys.data
Main Geometry Menu
-frznuclei
NUMFORCE
Vibrational frequencies with fixed
NUMFORCE
-frznuclei
Vibrational frequencies with fixed
&
Preparing your input file
actual
Tools
actual step
dscf
General Keywords
ADC(2)
RI-
Keywords for Module Ricc2
analysis of normal modes
internal coordinate
Analysis of Normal Modes
aoforce
How to Quote Usage | How to Quote Usage | How to Quote Usage | How to Quote Usage | Modules and Their Functionality | Modules and Their Functionality | Modules and Their Functionality | Modules and Their Functionality | Tools | Parallel Runs | Running Parallel Jobs | Setting up the parallel | no title | 2nd analytical derivatives | Menu drv | Initialization of the Hessian | Finding transition states | Optimization of General Coordinates | Conversion of Cartesian Coordinates, | Functionalities of Escf and | Calculation of Vibrational Frequencies | Prerequisites | Prerequisites | Prerequisites | Limitations | Limitations | Analysis of Normal Modes | Calculation of Raman Spectra | Interface to hotFCHT | General keywords | Input Data Blocks Needed | Input Data Blocks Needed
keywords
Keywords for Module Aoforce
aoforce2g98
Tools
B-matrix
Internal Coordinate Menu | Description of commands
babel
A `Quick and Dirty'
Bend
Tools | Tools
Boys localization
Keywords for wave function
Broken symmetry
Start-MOs for broken symmetry
bsse_out
Output
bsseenergy
Counterpoise-Corrections using the JOBBSSE
cbasopt
Tools
cc1sd...
The general density analysis
cc1td-
The general density analysis
cc1td-cc2-gs-1a1-001
The general density analysis
cc1td-cc2-xs-3a2-001
The general density analysis
CC2
Modules and Their Functionality
RI-
Keywords for Module Ricc2
CCL0-m-ss-xxx
Ground State Properties, Gradients
CCLE0-s-m-xxx
Running excitation energy calculations:
CCME0-s-m-xxx
Ground to excited state
CCNE0-s-m-xxx
Transition moments between excited
CCNL0-s-m-xxx
Orbital-unrelaxed first-order properties
CCRE0-s-m-xxx
Running excitation energy calculations:
CCS
RI-
Keywords for Module Ricc2
cgnce
Tools
CIS
Modules and Their Functionality
RI-
Keywords for Module Ricc2
CIS(D)
Modules and Their Functionality
RI-
Keywords for Module Ricc2
conjugate gradients
Purpose
control
Modules and Their Functionality | Modules and Their Functionality | Modules and Their Functionality | A `Quick and Dirty' | A `Quick and Dirty' | A `Quick and Dirty' | A `Quick and Dirty' | Single Point Calculations: Running | Single Point Calculations: Running | Preparing your input file | control as Input and | Description of the commands | Description of Commands | The General Options Menu | General Information | Comments on the Output | RI-MP2-F12 Calculations | Default density analysis and | Parallel RI-MP2 and RI-CC2 | Parallel RI-MP2 and RI-CC2 | Wavefunction analysis and Molecular
converged
Output
coord
A `Quick and Dirty'
coordinates
frozen
Vibrational frequencies with fixed
cos
Spin-component scaling approaches (SCS/SOS) | Keywords for Module Ricc2
COSMO
Tools
keywords
Keywords for Cosmo
cosmoprep
Tools | Keywords for Cosmo
counterpoise calculation
Description of the commands
CP-corrections
Counterpoise-Corrections using the JOBBSSE
CPHF
Calculation of NMR Shieldings
css
Spin-component scaling approaches (SCS/SOS) | Keywords for Module Ricc2
define
Modules and Their Functionality | Modules and Their Functionality | Modules and Their Functionality | Modules and Their Functionality | Modules and Their Functionality | Modules and Their Functionality | Tools | A `Quick and Dirty' | A `Quick and Dirty' | A `Quick and Dirty' | A `Quick and Dirty' | A `Quick and Dirty' | Single Point Calculations: Running | Energy and Gradient Calculations | Energy and Gradient Calculations | Energy and Gradient Calculations | Preparing your input file | Preparing your input file | Preparing your input file | Universally Available Display Commands | Specifying Atomic Sets | Specifying Atomic Sets | control as Input and | control as Input and | control as Input and | control as Input and | control as Input and | control as Input and | Recommendation | Recommendation | Recommendation | Main Geometry Menu | Main Geometry Menu | Main Geometry Menu | Main Geometry Menu | Main Geometry Menu | Main Geometry Menu | Main Geometry Menu | Main Geometry Menu | Main Geometry Menu | Internal Coordinate Menu | Specification of available internal | Description of the commands | Description of the commands | Description of the commands | Recommendation | Recommendation | Description of Commands | Description of Commands | Description of Commands | Description of Commands | Description of Commands | Orbital Specification Menu | Roothaan Parameters | Start-MOs for broken symmetry | Start-MOs for broken symmetry | The General Options Menu | The General Options Menu | The General Options Menu | The General Options Menu | RI-J calculations | Relax Options | General Boundary Conditions for | Definition of External Electrostatic | Definition of External Electrostatic | Properties | Option localization | Option population analyses | Option plot | Option plot | General Information | General Information | Definition of Internal Coordinates | Structure Optimizations Using Internal | Conversion from Internal to | Counterpoise-Corrections using the JOBBSSE | Counterpoise-Corrections using the JOBBSSE | Options | Prerequisites | Prerequisites | Prerequisites | How to Perform a | How to use | How to use | How to Perform | How to Perform | Vertical Excitation and CD | Vertical Excitation and CD | Calculations with rimp2 and | Calculations with rimp2 and | Calculations with rimp2 and | Recommendations | RI-MP2-F12 Calculations | RI-MP2-F12 Calculations | RI-MP2-F12 Calculations | RI-MP2-F12 Calculations | Prerequisites | Fast geometry optimizations with | How To Perform a | Recommendations | Analysis of Normal Modes | Analysis of Normal Modes | Wavefunction analysis and Molecular | Wavefunction analysis and Molecular | Natural molecular orbitals for | Introduction | General Keywords | General Keywords | General Keywords | RHF | Keywords for Modules Dscf | RHF/ROHF | RI | RI-JK | How to do LHF | ESCF calculations | Keywords for Module Ricc2 | Keywords for Module Relax | Introduction
degrees of freedom
Internal Coordinate Menu
dens
The general density analysis
DIIS
Purpose | Keywords for Module Relax
dist
Tools
dos_a+b
Keywords for wave function
dos_a-b
Keywords for wave function
dos_alpha
Keywords for wave function
dos_beta
Keywords for wave function
DRC
Tools
dscf
How to Quote Usage | How to Quote Usage | Modules and Their Functionality | Modules and Their Functionality | Modules and Their Functionality | Modules and Their Functionality | Modules and Their Functionality | Modules and Their Functionality | Modules and Their Functionality | Modules and Their Functionality | Installation of TURBOMOLE | Single Point Calculations: Running | Energy and Gradient Calculations | Energy and Gradient Calculations | Energy and Gradient Calculations | Energy and Gradient Calculations | Energy and Gradient Calculations | Energy and Gradient Calculations | Energy and Gradient Calculations | Calculation of Molecular Properties | Parallel Runs | Parallel Runs | Setting up the parallel | Setting up the parallel | Starting parallel jobs | Testing the parallel binaries | Running Parallel Jobs | Setting up the parallel | no title | OpenMP parallelization of dscf | OpenMP parallelization of dscf | OpenMP parallelization of dscf | OpenMP parallelization of dscf | Description of Commands | Description of Commands | Description of Commands | DFT calculations | Options | Optimization of General Coordinates | Molecular Dynamics Calculations | Options | Hartree-Fock and DFT Calculations | Hartree-Fock and DFT Calculations | Hartree-Fock and DFT Calculations | Hartree-Fock and DFT Calculations | Hartree-Fock and DFT Calculations | Hartree-Fock and DFT Calculations | Hartree-Fock and DFT Calculations | Prerequisites | Prerequisites | Prerequisites | How to Perform a | How to Perform a | Background Theory | Exchange-Correlation Functionals Available | Exchange-Correlation Functionals Available | Using the Douglas-Kroll-Hess (DKH) | General Information | Preliminaries | Preliminaries | Calculations with mpgrad | How To Perform a | How To Perform a | Visualization of densities and | Parallel RI-MP2 and RI-CC2 | Parallel RI-MP2 and RI-CC2 | How To Perform a | Calculation of NMR Shieldings | Prerequisites | Prerequisites | Wavefunction analysis and Molecular | Wavefunction analysis and Molecular | Relativistic corrections: | Population analyses: | Calculation of data on | Calculation of data on | Vertical excitations and Polarizabilities | Vertical excitations and Polarizabilities | General Keywords | General Keywords | Keywords for Modules Dscf | Keywords for Modules Dscf | Keywords for Modules Dscf | Keywords for Modules Dscf | Keywords for Modules Dscf | RI | LHF | How to do LHF | How to do LHF | Scalar-relativistic Douglas-Kroll-Hess (DKH) Hamiltonian | Keywords for Periodic Electrostatic | Keywords for Cosmo | COSMO in MP2 Calculations: | COSMO in Numerical Frequency | Keywords for Modules Grad | Keywords for Module Moloch | Keywords for wave function | Keywords for wave function | Keywords for wave function | Keywords for wave function | Keywords for Module Mpshift | Keywords for Parallel Runs | Keywords for Parallel Runs | Keywords for Parallel Runs | Keywords for Parallel Runs | Keywords for Parallel Runs | Keywords for Parallel Runs | Keywords for Parallel Runs
keywords
Keywords for Modules Dscf
dummy center
Main Geometry Menu
edens
The general density analysis
egrad
How to Quote Usage | Modules and Their Functionality | Modules and Their Functionality | Modules and Their Functionality | Energy and Gradient Calculations | Parallel Runs | Running Parallel Jobs | Setting up the parallel | no title | Options | Optimization of General Coordinates | Functionalities of Escf and | Functionalities of Escf and | Functionalities of Escf and | Implementation | Simultaneous vector iteration. | Point group symmetry. | Other features. | How to Perform | Preliminaries | Excited State Geometry Optimizations | Excited State Geometry Optimizations | Polarizability Derivatives and Raman | Default density analysis and | Calculation of Raman Spectra | Wavefunction analysis and Molecular | Relativistic corrections: | Population analyses: | Calculation of data on | Keywords for Module Egrad | Input Data Blocks Needed | Keywords for Module Moloch | Keywords for wave function | Keywords for wave function | Keywords for wave function
keywords
Keywords for Module Egrad
Eiger
Tools | Canonical molecular orbitals. | Keywords for wave function
energy
Look at Results
environment
variable
OMP_NUM_THREADS
Running Parallel Jobs
PARA_ARCH
Running Parallel Jobs
PARNODES
Running Parallel Jobs
escf
How to Quote Usage | How to Quote Usage | How to Quote Usage | How to Quote Usage | How to Quote Usage | Modules and Their Functionality | Energy and Gradient Calculations | Energy and Gradient Calculations | Calculation of Molecular Properties | Parallel Runs | Running Parallel Jobs | Setting up the parallel | no title | Excited states, frequency-dependent properties, | General Information | Functionalities of Escf and | Functionalities of Escf and | Implementation | Simultaneous vector iteration. | Point group symmetry. | Other features. | Other features. | How to Perform | Preliminaries | Polarizabilities and Optical Rotations | Polarizabilities and Optical Rotations | Stability Analysis | Vertical Excitation and CD | Vertical Excitation and CD | Excited State Geometry Optimizations | Excited State Force Constant | Polarizability Derivatives and Raman | Vertical excitations and Polarizabilities | Vertical excitations and Polarizabilities | Keywords for Periodic Electrostatic | COSMO in vertical excitations | ESCF calculations | ESCF calculations | ESCF calculations | ESCF calculations | ESCF calculations | Keywords for Module Egrad | Keywords for Module Egrad
keywords
Keywords for Module Escf
evalgrad
Tools
extended Hückel calculation
Description of Commands
FDE
Tools
Freeh
Modules and Their Functionality | Calculation of Vibrational Frequencies
FROG
Modules and Their Functionality | Options | Options | Molecular Dynamics Calculations | Molecular Dynamics Calculations | Keywords for Module Frog | Keywords for Module Frog | Keywords for Module Frog | Keywords for Module Frog | Keywords for Module Frog | Keywords for Module Frog | Keywords for Module Frog | Keywords for Module Frog
keywords
Keywords for Module Frog
frozen coordinates
Vibrational frequencies with fixed
geometries
excited states
Excited State Properties, Gradients
ground state
Ground State Properties, Gradients
geometry
manipulation of
Manipulating the Geometry
grad
Modules and Their Functionality | Modules and Their Functionality | Modules and Their Functionality | Energy and Gradient Calculations | Energy and Gradient Calculations | Energy and Gradient Calculations | Energy and Gradient Calculations | Energy and Gradient Calculations | Parallel Runs | Setting up the parallel | Starting parallel jobs | Testing the parallel binaries | DFT calculations | Debug Options for the | Options | Optimization of General Coordinates | Structure Optimizations Using Internal | Optimization of Basis Sets | Molecular Dynamics Calculations | Options | Hartree-Fock and DFT Calculations | Hartree-Fock and DFT Calculations | Hartree-Fock and DFT Calculations | Hartree-Fock and DFT Calculations | Hartree-Fock and DFT Calculations | Hartree-Fock and DFT Calculations | How to Perform a | Background Theory | Exchange-Correlation Functionals Available | General Information | Excited State Geometry Optimizations | Ground State Properties, Gradients | Parallel RI-MP2 and RI-CC2 | Keywords for Periodic Electrostatic | Keywords for Cosmo | Keywords for Modules Grad | Keywords for Module Egrad | Input Data Blocks Needed | Input Data Blocks Needed | Other Input/Output data used | Keywords for Parallel Runs | Keywords for Parallel Runs | Keywords for Parallel Runs | Keywords for Parallel Runs | Keywords for Parallel Runs | Keywords for Parallel Runs
keywords
Keywords for Modules Grad
grad_out
Output
gradient
Default density analysis and
gradients
excited states
Excited State Properties, Gradients
ground state
Ground State Properties, Gradients
hcore
Tools
Infrared Spectra
Calculation of Vibrational Frequencies
intense
Modules and Their Functionality | Calculation of Raman Spectra
internal coordinates
linear combination of
Specification of available internal
manual definition of
Interactive Definition of Internal
types of
Specification of available internal
intersections
conical
Calculation of Excitation Energies
jmol
Tools
job.<cycle>
Output
job.last
Output | Output
job.start
Output
jobbsse
Main Geometry Menu | Counterpoise-Corrections using the JOBBSSE | Counterpoise-Corrections using the JOBBSSE | Counterpoise-Corrections using the JOBBSSE | Counterpoise-Corrections using the JOBBSSE | Counterpoise-Corrections using the JOBBSSE | Counterpoise-Corrections using the JOBBSSE | Counterpoise-Corrections using the JOBBSSE | Counterpoise-Corrections using the JOBBSSE | Options | Options
jobex
Modules and Their Functionality | Tools | Installation of TURBOMOLE | A `Quick and Dirty' | Internal Coordinates | RI-J calculations | MP2 and RI-MP2 | Structure Optimizations using the | Options | Output | Output | General Information | Finding Minima | Look at Results | Counterpoise-Corrections using the JOBBSSE | Counterpoise-Corrections using the JOBBSSE | How to Perform a | Functionalities of Escf and | Excited State Geometry Optimizations | How To Perform a | How To Perform a | How To Perform a | How To Perform a | How To Perform a | Keywords for Module Ricc2 | RELAX Output Data Groups | Keywords for Parallel Runs
-c
Options | Options
-dscf
Options
-energy
Options | Options
-ex
Options
-gcart
Options | Options
-grad
Options
-gradient
Options
-keep
Options
-l
Options | Options
-level
Options | Options
-ls
Options | Options
-md
Options
-mdfile
Options
-mdmaster
Options
-mem
Options
-opt
Options
-relax
Options | Options
-ri
Options | Options
-rijk
Options
-setup
Options
-statpt
Options
-trans
Options
-trimer
Options
kdg
Tools
kinetic energy
Keywords for Module Frog
lalp
Keywords for wave function
Laplace
Prerequisites
lbet
Keywords for wave function
Leapfrog Verlet algorithm
Molecular Dynamics Calculations | Keywords for Module Frog
lhfprep
Tools | LHF | How to do LHF
lmo
Keywords for wave function
log2egy
Tools
log2x
Tools
LT-SOS-RI-MP2
OpenMP parallelization of dscf | LT-SOS-RI-MP2 with $ \cal {O}$($ \cal {N}$4) scaling
mdens
The general density analysis
mdlog
Molecular Dynamics Calculations
mdmaster
Molecular Dynamics Calculations | Keywords for Module Frog
Mdprep
Tools | Molecular Dynamics Calculations | Keywords for Module Frog | Keywords for Module Frog | Keywords for Module Frog | Keywords for Module Frog | Keywords for Module Frog | Keywords for Module Frog | Keywords for Module Frog
menu
atomic attributes
The Atomic Attributes Menu | Description of the commands
general
The General Options Menu | Important commands
geometry main
The Geometry Main Menu
geometry menu
Main Geometry Menu
internal coordinate
Internal Coordinate Menu | Description of commands
occupation number assignment
Assignment of Occupation Numbers | Description of Commands
start vectors
The MO Start Vectors | Description of Commands
molecular dynamics
Molecular Dynamics Calculations | Keywords for Module Frog
molecular orbitals
binary format
Description of Commands
MOLOCH
Properties | Properties | Option localization | Option localization | Option population analyses | Option plot | Option plot | Wavefunction analysis and Molecular | Wavefunction analysis and Molecular | Wavefunction analysis and Molecular | Keywords for Module Moloch
keywords
Keywords for Module Moloch
MP2
RI-
Keywords for Module Ricc2
mp2prep
Tools | A `Quick and Dirty' | Energy and Gradient Calculations | Calculations with mpgrad | Calculations with mpgrad
mpgrad
How to Quote Usage | Modules and Their Functionality | Modules and Their Functionality | Modules and Their Functionality | Energy and Gradient Calculations | Parallel Runs | Setting up the parallel | MP2 and RI-MP2 | Options | Optimization of General Coordinates | Optimization of General Coordinates | Optimization of Basis Sets | Options | Functionalities of Mpgrad, Rimp2, | Functionalities of Mpgrad, Rimp2, | How to quote | Some Theory | Some Theory | Some Theory | Prerequisites | Prerequisites | Calculations with mpgrad | Calculations with mpgrad | Calculations with mpgrad | Calculations with mpgrad | Comments on the Output | Comments on the Output | Comments on the Output | Visualization of densities and | Other Features and Known | Wavefunction analysis and Molecular | Wavefunction analysis and Molecular | Relativistic corrections: | Population analyses: | Calculation of data on | Calculation of data on | General Keywords | Keywords for Modules Dscf | Keywords for Modules Dscf | Keywords for Cosmo | COSMO in MP2 Calculations: | COSMO in MP2 Calculations: | Keywords Valid for Both | Keywords Valid for Both | Keywords Valid for Both | MPGRAD: Essential Keywords | MPGRAD: Essential Keywords | Input Data Blocks Needed | Keywords for wave function | Keywords for wave function | Keywords for wave function | Keywords for wave function | Keywords for wave function | Keywords for Parallel Runs | Keywords for Parallel Runs
keywords
Keywords for Modules Mpgrad
mpshift
How to Quote Usage | Modules and Their Functionality | Modules and Their Functionality | Modules and Their Functionality | A `Quick and Dirty' | Calculation of Molecular Properties | Calculation of NMR Shieldings | Prerequisites | Prerequisites | How to Perform a | How to Perform a | How to Perform a | How to Perform a | How to Perform a | Keywords for the module | Other Features and Known | Other Features and Known | Other Features and Known | Keywords for Module Mpshift
keywords
Keywords for Module Mpshift
multi-core
Running Parallel Jobs
NAO
Natural atomic orbitals | Natural atomic orbitals
natural
orbitals
atomic
Natural atomic orbitals
transition
Natural transition orbitals
no weight derivatives
General keywords
nohf
Prerequisites
not.converged
Output | Output
npoints
Prerequisites
NTO
Natural transition orbitals | Natural transition orbitals
Numforce
Modules and Their Functionality | Modules and Their Functionality | Modules and Their Functionality | Tools | Parallel Runs | Functionalities of Escf and | Functionalities of Escf and | Excited State Force Constant | Excited State Force Constant | Excited State Force Constant | Excited State Force Constant | Excited State Force Constant | How To Perform a | How To Perform a | How To Perform a | How To Perform a | How To Perform a | How To Perform a | Orbital-relaxed first-order properties and | Orbital-relaxed first-order properties and | Orbital-relaxed first-order properties and | Calculation of Vibrational Frequencies | Prerequisites | Prerequisites | Prerequisites | Prerequisites | Prerequisites | Prerequisites | no title | Vibrational frequencies with fixed | COSMO in Numerical Frequency | COSMO in Numerical Frequency | Keywords for Modules Grad
OMP_NUM_THREADS
Running Parallel Jobs
OpenMP
Running Parallel Jobs
outp
Tools
PARA_ARCH
Running Parallel Jobs
parallelization
multi-core
Running Parallel Jobs
OpenMP
Running Parallel Jobs
SMP
Running Parallel Jobs
threads
Running Parallel Jobs
parms.in
Input Data Blocks Needed
PARNODES
Running Parallel Jobs
PEECM
keywords
Keywords for Periodic Electrostatic
Plane-averaged
Keywords for wave function
plotting data
keywords
Keywords for wave function
plt
Keywords for wave function
population analysis
Keywords for wave function
properties
excited states
Excited State Properties, Gradients
ground state
Ground State Properties, Gradients
q
Preparing your input file
quasi-Newton
Purpose
Raman
Modules and Their Functionality | Tools | Calculation of Raman Spectra
Raman spectra
Calculation of Raman Spectra
rdgrad
Modules and Their Functionality | Modules and Their Functionality | Energy and Gradient Calculations | Energy and Gradient Calculations | Energy and Gradient Calculations | Energy and Gradient Calculations | Parallel Runs | Setting up the parallel | Testing the parallel binaries | Running Parallel Jobs | Setting up the parallel | no title | Global Arrays parallelization of | RI-J calculations | Options | Optimization of General Coordinates | Structure Optimizations Using Internal | Options | Hartree-Fock and DFT Calculations | Hartree-Fock and DFT Calculations | Hartree-Fock and DFT Calculations | Hartree-Fock and DFT Calculations | Hartree-Fock and DFT Calculations | Prerequisites | How to Perform a | Exchange-Correlation Functionals Available | General Information | Excited State Geometry Optimizations | Ground State Properties, Gradients | RI | Keywords for Periodic Electrostatic | Keywords for Cosmo | Keywords for Modules Grad | Keywords for Parallel Runs | Keywords for Parallel Runs | Keywords for Parallel Runs
keywords
Keywords for Modules Grad
relax
How to Quote Usage | Modules and Their Functionality | Modules and Their Functionality | Tools | The Geometry Main Menu | Description of commands | Relax Options | Relax Options | Optimization Methods | Coordinate Updates | Interconversion Between Internal and | Interconversion Between Internal and | Updating the Hessian | Options | Options | Options | Purpose | Purpose | Optimization of General Coordinates | Optimization of General Coordinates | Optimization of General Coordinates | Optimization of General Coordinates | Definition of Internal Coordinates | Structure Optimizations Using Internal | Structure Optimizations Using Internal | Structure Optimizations Using Internal | Structure Optimizations Using Internal | Conversion from Internal to | The m-Matrix | Look at Results | Counterpoise-Corrections using the JOBBSSE | Options | Options | Output | Keywords for Module Relax | Keywords for Module Relax | Keywords for Module Relax | Keywords for Module Relax | Keywords for Module Relax | Keywords for Module Relax | Keywords for Module Relax | Keywords for Module Relax | RELAX Output Data Groups | RELAX Output Data Groups | Other Input/Output data used
keywords
Keywords for Module Relax
restart.cc
Keywords for Module Ricc2
RI-ADC(2)
Modules and Their Functionality | Keywords for Module Ricc2
RI-CC2
Modules and Their Functionality | Keywords for Module Ricc2
keywords
Keywords for Module Ricc2
RI-CCS
Keywords for Module Ricc2
RI-CIS
Modules and Their Functionality | Keywords for Module Ricc2
RI-CIS(D)
Modules and Their Functionality | Keywords for Module Ricc2
RI-MP2
Keywords for Module Ricc2
RI-MP2-F12
OpenMP parallelization of dscf
ricc2
How to Quote Usage | How to Quote Usage | Modules and Their Functionality | Tools | Energy and Gradient Calculations | Energy and Gradient Calculations | Energy and Gradient Calculations | Energy and Gradient Calculations | Energy and Gradient Calculations | Calculation of Molecular Properties | Parallel Runs | Setting up the parallel | Setting up the parallel | Setting up the parallel | Setting up the parallel | Starting parallel jobs | Testing the parallel binaries | Running Parallel Jobs | Setting up the parallel | no title | OpenMP parallelization of dscf | OpenMP parallelization of dscf | OpenMP parallelization of dscf | OpenMP parallelization of dscf | Basis sets available | Correlation-Consistent (Dunning) Basis Sets | MP2 and RI-MP2 | MP2 and RI-MP2 | CC2 calculations | CC2 calculations | Functionalities of Mpgrad, Rimp2, | Functionalities of Mpgrad, Rimp2, | How to quote | How to quote | Prerequisites | Prerequisites | Calculations with rimp2 and | Calculations with rimp2 and | Calculations with rimp2 and | Calculations with rimp2 and | Calculations with rimp2 and | Calculations with rimp2 and | no title | Fast RI-MP2 calculations with | Fast RI-MP2 calculations with | Fast RI-MP2 calculations with | Comments on the Output | Comments on the Output | RI-MP2-F12 Calculations | LT-SOS-RI-MP2 with $ \cal {O}$($ \cal {N}$4) scaling | Second-Order Approximate Coupled-Cluster (CC2) | Prerequisites | Prerequisites | Prerequisites | Prerequisites | Prerequisites | How To Perform a | How To Perform a | How To Perform a | How To Perform a | How To Perform a | How to quote | How to quote | How to quote | How to quote | Required input data: | Required input data: | Calculation of Excitation Energies | Calculation of Excitation Energies | Running excitation energy calculations: | Trouble shooting: | Trouble shooting: | Excited State Properties, Gradients | Excited State Properties, Gradients | Orbital-relaxed first-order properties and | Visualization of densities and | Visualization of densities and | Visualization of densities and | Visualization of densities and | Default density analysis and | Default density analysis and | Default density analysis and | Default density analysis and | Default density analysis and | Default density analysis and | Default density analysis and | Default density analysis and | The general density analysis | The general density analysis | Transition Moments | Ground to excited state | Ground to excited state | Parallel RI-MP2 and RI-CC2 | Parallel RI-MP2 and RI-CC2 | Parallel RI-MP2 and RI-CC2 | Parallel RI-MP2 and RI-CC2 | Parallel RI-MP2 and RI-CC2 | Parallel RI-MP2 and RI-CC2 | Parallel RI-MP2 and RI-CC2 | Parallel RI-MP2 and RI-CC2 | Spin-component scaling approaches (SCS/SOS) | Spin-component scaling approaches (SCS/SOS) | CCSD, CCSD(F12*) and CCSD(T) | Prerequisites | How To Perform a | CC calculations with restricted | Wavefunction analysis and Molecular | Natural transition orbitals | Calculation of data on | Electron densities | Keywords for Module Ricc2 | Keywords for Module Ricc2 | Keywords for Module Ricc2 | Keywords for Module Ricc2 | Keywords for Module Ricc2 | Input Data Blocks Needed
keywords
Keywords for Module Ricc2
ridft
How to Quote Usage | How to Quote Usage | How to Quote Usage | How to Quote Usage | How to Quote Usage | Modules and Their Functionality | Modules and Their Functionality | A `Quick and Dirty' | Energy and Gradient Calculations | Energy and Gradient Calculations | Energy and Gradient Calculations | Energy and Gradient Calculations | Calculation of Molecular Properties | Parallel Runs | Parallel Runs | Setting up the parallel | Setting up the parallel | Setting up the parallel | Testing the parallel binaries | Running Parallel Jobs | Setting up the parallel | no title | Global Arrays parallelization of | Description of Commands | Description of Commands | RI-J calculations | RI-J calculations | RI in SCF calculations | Options | Options | Hartree-Fock and DFT Calculations | Hartree-Fock and DFT Calculations | Hartree-Fock and DFT Calculations | Hartree-Fock and DFT Calculations | Hartree-Fock and DFT Calculations | Hartree-Fock and DFT Calculations | Prerequisites | Prerequisites | How to Perform a | How to Perform a | Exchange-Correlation Functionals Available | Background Theory | How to use | Using the Douglas-Kroll-Hess (DKH) | General Information | Preliminaries | Calculations with rimp2 and | How To Perform a | How To Perform a | How To Perform a | Visualization of densities and | Fast geometry optimizations with | How To Perform a | Prerequisites | Wavefunction analysis and Molecular | Wavefunction analysis and Molecular | Relativistic corrections: | Population analyses: | Calculation of data on | Calculation of data on | Electron densities | Canonical molecular orbitals. | Natural molecular orbitals for | Vertical excitations and Polarizabilities | Vertical excitations and Polarizabilities | General Keywords | General Keywords | RI | RI | RI | RI-JK | MARI-J | Seminumeric HF-Exchange | Two-component SCF (GHF) | Scalar-relativistic Douglas-Kroll-Hess (DKH) Hamiltonian | Keywords for Periodic Electrostatic | Keywords for Cosmo | COSMO in Numerical Frequency | COSMO in Numerical Frequency | Keywords for Modules Grad | Keywords for Module Moloch | Keywords for wave function | Keywords for wave function | Keywords for wave function | Keywords for wave function | Keywords for wave function | Keywords for Parallel Runs | Keywords for Parallel Runs | Keywords for Parallel Runs
keywords
Keywords for Modules Dscf
rimp2
How to Quote Usage | Modules and Their Functionality | Modules and Their Functionality | Modules and Their Functionality | Energy and Gradient Calculations | Basis sets available | Correlation-Consistent (Dunning) Basis Sets | MP2 and RI-MP2 | MP2 and RI-MP2 | MP2 and RI-MP2 | MP2 and RI-MP2 | Options | Optimization of General Coordinates | Options | Functionalities of Mpgrad, Rimp2, | Functionalities of Mpgrad, Rimp2, | Functionalities of Mpgrad, Rimp2, | How to quote | Some Theory | Some Theory | Prerequisites | Prerequisites | Calculations with rimp2 and | Calculations with rimp2 and | Fast RI-MP2 calculations with | Fast RI-MP2 calculations with | Fast RI-MP2 calculations with | Comments on the Output | Comments on the Output | Comments on the Output | Second-Order Approximate Coupled-Cluster (CC2) | Wavefunction analysis and Molecular | Wavefunction analysis and Molecular | Relativistic corrections: | Population analyses: | Calculation of data on | Calculation of data on | Keywords Valid for Both | Keywords Valid for Both | RIMP2: Essential Keywords | Keywords for Module Ricc2 | Input Data Blocks Needed | Keywords for Module Moloch | Keywords for wave function | Keywords for wave function | Keywords for wave function | Keywords for wave function | Keywords for wave function
keywords
Keywords for Modules Mpgrad
Rimp2prep
A `Quick and Dirty' | Energy and Gradient Calculations | Calculations with rimp2 and | Calculations with rimp2 and | RIMP2: Essential Keywords | Keywords for Module Ricc2
rirpa
Correlation energies from the | Correlation energies from the | Theory | Theory | Prerequisites | Recommendations | Comments on the Output
Roothaan parameters
Roothaan Parameters
screwer
Tools | Finding transition states
scs
RI-MP2-F12 Calculations | Spin-component scaling approaches (SCS/SOS) | Keywords for Module Ricc2
SCS-ADC(2)
Modules and Their Functionality
SCS-CC2
Modules and Their Functionality
SCS-MP2
Spin-component scaling approaches (SCS/SOS)
sdg
Tools
Simulated Annealing
Keywords for Module Frog
SMP
Running Parallel Jobs
sos
Spin-component scaling approaches (SCS/SOS)
SOS-ADC(2)
Modules and Their Functionality
SOS-CC2
Modules and Their Functionality
SOS-MP2
Spin-component scaling approaches (SCS/SOS)
SOS-RI-MP2
OpenMP parallelization of dscf
fourth-order scaling
LT-SOS-RI-MP2 with $ \cal {O}$($ \cal {N}$4) scaling
spectra
Raman
Calculation of Raman Spectra
spin
flipping spins on atoms
Description of Commands
Stati
Tools | Prerequisites
STATPT
Modules and Their Functionality | Optimization to minima and | Options | General Information | General Information | General Information | General Information | General Information | Hessian matrix | Hessian matrix | Hessian matrix | Finding transition states | Counterpoise-Corrections using the JOBBSSE | Options | Output
keywords
Keywords for Module Statpt
steepest descent
Purpose
stop
Output | Output | Output
structure library
Main Geometry Menu
structure optimization
Structure Optimizations using the
substitution
Main Geometry Menu
Sysname
Tools | Installation of TURBOMOLE | Installation of TURBOMOLE | Installation of TURBOMOLE | Installation of TURBOMOLE | Running the tests | Running the tests
t2x
Tools | Visualization of Molecular Geometry | Visualization of Molecular Geometry
Tblist
Tools | Taking the timings and | Taking the timings and | Taking the timings and
Tbtim
Tools | Taking the timings and | Taking the timings and
temperature
Keywords for Module Frog
time
Molecular Dynamics Calculations | Keywords for Module Frog
timestep
Keywords for Module Frog
tm2aomix
Tools
tm2molden
Tools | Visualization of Densities, MOs,
Tors
Tools | Tools
transformation
Laplace
LT-SOS-RI-MP2 with $ \cal {O}$($ \cal {N}$4) scaling
TTEST
General | Running the tests | Running the tests | Running the tests | no title | Modes and options of | Modes and options of
TURBOMOLE
Contributions and Acknowledgements | Features of TURBOMOLE | Features of TURBOMOLE | Features of TURBOMOLE | How to Quote Usage | How to Quote Usage | How to Quote Usage | How to Quote Usage | Methods | Basis sets | Tools | Tools | Tools | Tools | Tools | Tools | Tools | Tools | Installation of TURBOMOLE | Installation of TURBOMOLE | Installation of TURBOMOLE | Installation of TURBOMOLE | Installation of TURBOMOLE | A `Quick and Dirty' | A `Quick and Dirty' | A `Quick and Dirty' | A `Quick and Dirty' | A `Quick and Dirty' | A `Quick and Dirty' | A `Quick and Dirty' | A `Quick and Dirty' | Single Point Calculations: Running | Energy and Gradient Calculations | Modules and Data Flow | Modules and Data Flow | Parallel Runs | Parallel Runs | Parallel Runs | Parallel Runs | Parallel Runs | Running Parallel Jobs | Setting up the parallel | Setting up the parallel | Setting up the parallel | Setting up the parallel | Setting up the parallel | Running calculations on different | Running calculations on different | Running Parallel Jobs | Preparing your input file | Preparing your input file | Preparing your input file | control as Input and | Atomic Coordinates | Recommendation | Recommendation | Internal Coordinates | Main Geometry Menu | Correlation-Consistent (Dunning) Basis Sets | Correlation-Consistent (Dunning) Basis Sets | Description of the commands | Description of Commands | Description of Commands | The General Options Menu | DFT calculations | Structure Optimizations using the | Hessian matrix | Purpose | Structure Optimizations Using Internal | Counterpoise-Corrections using the JOBBSSE | Brief Description | Brief Description | General Information | Calculation Setup | Calculation Setup | Functionalities of Mpgrad, Rimp2, | Functionalities of Mpgrad, Rimp2, | Recommendations | How to quote | Recommendations | Calculation of Vibrational Frequencies | Calculation of Raman Spectra | Visualization of Densities, MOs, | Calculation of data on | Introduction | Format of Keywords and | Format of Keywords and | Keywords for Modules Dscf | Keywords for Modules Dscf | Keywords for Modules Dscf | DFT | Keywords for Periodic Electrostatic | Keywords for Cosmo | Keywords for Cosmo | Keywords for Cosmo | Keywords for Module Moloch | Keywords for Module Frog | Keywords for Parallel Runs | Introduction
installation
Installation of TURBOMOLE
modules
Modules and Their Functionality
quotation of
How to Quote Usage
tools
Tools
Turbotest
Installation of TURBOMOLE
twoint
A `Quick and Dirty' | Setting up the parallel | Starting parallel jobs
uff
Modules and Their Functionality | The Geometry Main Menu | Hessian matrix | Finding Minima | Purpose | How to Perform a | How to Perform a | The UFF implementation | The UFF implementation | Keywords for Module Uff | Keywords for Module Uff | Input Data Blocks Needed | Input Data Blocks Needed
keywords
Keywords for Module Uff
uffgradient
How to Perform a
uffhessian0-0
How to Perform a
ufftopology
How to Perform a | Input Data Blocks Needed | The file ufftopology | The file ufftopology | The file ufftopology
nxtn12
Input Data Blocks Needed
uhfuse
Tools
vector
function
CC2 Ground-State Energy Calculations
velocity
Keywords for Module Frog
vibration
Tools | Calculation of Vibrational Frequencies
Vibrational Frequencies
Calculation of Vibrational Frequencies
wave function analysis
keywords
Keywords for wave function
x2t
Tools | A `Quick and Dirty' | Recommendation
xxx.map
Default density analysis and


TURBOMOLE