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