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ESCF calculations

to perform an escf calculation converged molecular orbitals from a HF, DFT or RIDFT calculation are needed. The HF, DFT or RIDFT method is chosen according to the $dft or $ridft keywords, specified above. It is recommended to use well-converged orbitals, specifying $scfconv 7 and $denconv 1d-7 for the ground-state calculation. The input for an escf calculation can be conveniently generated using the ex menu in define, see Section 4.

In an escf run one of the following properties can be calculated: (please note the 'or' in the text, do only one thing at a time.)

1. RPA and time-dependent DFT singlet or triplet or spin-unrestricted excitation energies (HF+RI(DFT))

$scfinstab rpas
         or
$scfinstab rpat
         or
$scfinstab urpa

2. TDA (for HF: CI singles) singlet or triplet or spin-unrestricted or spin-flip excitation energies (HF+RI(DFT))

$scfinstab ciss
         or
$scfinstab cist
         or
$scfinstab ucis
         or
$scfinstab spinflip

3. Eigenvalues of singlet or triplet or non-real stability matrices (HF+RI(DFT), RHF)

$scfinstab singlet
         or
$scfinstab triplet
         or
$scfinstab non-real

4. Static polarizability and rotatory dispersion tensors (HF+(RI)DFT, RHF+UHF)

$scfinstab polly

5. Dynamic polarizability and rotatory dispersion tensors (HF+(RI)DFT, RHF+ UHF)

$scfinstab dynpol unit
list of frequencies

where unit can be eV, nm, rcm; default is a.u. (Hartree). For example, to calculate dynamic polarizabilities at 590 nm and 400 i nm (i is the imaginary unit):

$scfinstab dynpol nm
  590
  400 i

The number and symmetry labels of the excited states to be calculated is controlled by the data group $soes. Example:

$soes
b1g  17
eu   23
t2g  all
will yield the 17 lowest excitations in IRREP b1g, the 23 lowest excitations in IRREP eu, and all excitations in IRREP t2g. Specify $soes alln; to calculate the n first excitations in all IRREPS. If n is not specified, all excitations in all IRREPS will be obtained.

During an escf run, a system-independent formatted logfile will be constructed for each IRREP. It can be re-used in subsequent calculations (restart or extension of eigenspace or of $rpaconv). An escf run can be interrupted by typing ``touch stop'' in the working directory.




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