Available general run options

gen_crds=options

choose coordinate system (see $optimize):

ired

redundant, internal coordinates (default)

intern

internal coordinates

cart

cartesian coordinates

gen_symm=options

assign symmetry of the molecule (Schönflies symbol):

auto

DEFINE assigns point group (default)

any

any Schönflies symbol, e.g. gen_symm=c2v.

gen_sthr=real

threshold for symmetry determination (default: $1d-3$).

gen_prep=options

switch for a preparation run:

gen_prep=0

a calculation is done (default)

gen_prep=1

only input files such as control, etc. are generated

gen_stpt=options

switch for using RELAX or STATPT

gen_stpt=0

using RELAX (default)

gen_stpt=1

using STATPT

gen_spca=options

switch for single point calculation:

gen_spca=0

structure optimization (default)

gen_spca=1

single point calculation

gen_stat=options

switch for statistics run (see $statistics):

gen_stat=0

no statistics run (default)

gen_stat=1

statistics run will be performed

gen_blow=integer

add dummy orbitals per irrep (default=0). Needed for non-default occupation (if one chages the occupation with %add_control_commands).

gen_basl=<path>

path for basis sets (default: $TURBODIR/basen).

gen_jbas=<path>

path for auxiliar basis sets (default: $TURBODIR/jbasen).

gen_scrd=<path>

path for scripts (default: $TURBODIR/scripts).

gen_bind=<path>

path for binaries (default: $TURBODIR/bin/'sysname').

gen_mult=integer

multiplicity of molecule (default: 1).

gen_ncpu=integer

number of CPUs, only necessary for parallel runs (default: 1).

gen_mpil=<path>

path for MPI, only necessary for parallel runs (default: /usr/app/lib/mpich/bin).