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Available SCF run options

scf_grid=gridsize

definition of the gridsize, necessary for DFT. Possible values are 1-5 and m1-m5 (default: m3, see $dft).
scf_mrij=options

switch for MARI-$ J$ (details see $marij):
scf_mrij=0
no MARI-$ J$ (default)
scf_mrij=1
MARI-$ J$ is enabled
scf_msil

maximum numbers of SCF cycles (default: 30, see $scfiterlimit)
scf_conv=integer

SCF convergency criterion will be $ 10^{\mathit{-integer}}$ for the energy (default: for SCF: 7, for DFT: 6, see $scfconv).
scf_rico=integer

memory core for RI calculation in MB (default: 200MB, see $ricore).
scf_dsta=real

start value for SCF damping (default: 1.000, see $scfdamp).
scf_dink=real

increment for SCF damping (default: 0.050, see $scfdamp).
scf_dste=real

minimum for SCF damping (default: 0.050, see $scfdamp).
scf_ferm=options

switch for fracctional occupation (FON) numbers (see $fermi):
scf_ferm=0
no fracctional occupation numbers (default)
scf_ferm=1
fracctional occupation numbers enabled
scf_fets=real

starting temperature for FON (default: 300K).
scf_fete=real

end temperature for FON (default: 300K).
scf_fetf=real

temperature factor for FON (default: 1.0).
scf_fehl=real

hlcrt parameter for FON (default: 0.1)
scf_fest=real

energy convergence parameter for FON (default: $ 1d-3$)
scf_popu=options

scf_popu=nbo
Natural population analyses [18]
scf_popu=mulli
Mulliken population analyses


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Next: Available run options for Up: The file turbo.in Previous: Available general run options   Contents   Index
TURBOMOLE