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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).


next up previous contents index
Next: Available SCF run options Up: The file turbo.in Previous: Basis set choice   Contents   Index
TURBOMOLE