camcasp.rc

#  Various user-settable parameters. If you require different values,
#  change them in a copy of this file either in your home directory,
#  for local defaults, or in the directory from which you submit
#  your calculations.

#  Number of processors that may be needed for a single SCF process,
#  if not set elsewhere
nproc 1

#  The above number of processors will be used unless the specific ones
#  set here are specified:
#  Number of processors available for NWChem
np_nwchem 1
#  Number of processors available for Psi4
np_psi4  1
#  Number of processors available for CamCASP : this should normally be on the lower side
np_camcasp  1
#  (These may be different depending on whether the count is of cores
#  or threads)

#  Default memory for SCF and CamCASP (in GB)
memory 8

#  Whether to use direct integral management
direct yes

#  Default queue for jobs. Normally taken from the environment
#  variable QUEUE but can be set here (and takes priority).
#  queue bg

#  Note that default values for the scratch directory and the number
#  of processors are normally taken from the environment variables SCRATCH
#  and CORES. It is not necessary to set a scratch directory for each
#  job as a unique directory below $SCRATCH is created for each one.