attachment:Using batch_camcasp.py of AJMPublic/camcasp/interaction-energy

   1 $ batch_camcasp.py --help
   2 usage: batch_camcasp.py [-h] [--dHF] [-b BASIS] [-t {mc,mc+,dc,dc+}]
   3                         [--direct] [--memory MEMORY] [-q {bg,batch,none}]
   4                         [--scfcode {dalton2006,dalton,dalton2013,nwchem,}]
   5                         [--nproc NPROC] [--core CORES]
   6                         job template geomfile
   7 
   8 Carry out a batch of SAPT-DFT or delta-HF calculations.
   9 
  10 positional arguments:
  11   job                   job name
  12   template              cluster file template
  13   geomfile              file containing geometry data
  14 
  15 optional arguments:
  16   -h, --help            show this help message and exit
  17   --dHF                 run delta-HF calculations instead of sapt-dft
  18   -b BASIS, --basis BASIS
  19                         basis set for calculation (default aug-cc-pVTZ)
  20   -t {mc,mc+,dc,dc+}, --type {mc,mc+,dc,dc+}
  21                         basis type (default mc+)
  22   --direct              Use direct integral management
  23   --memory MEMORY, -M MEMORY
  24                         Specify memory for job in MB
  25   -q {bg,batch,none}, --queue {bg,batch,none}
  26                         Specify queue for job (default batch)
  27   --scfcode {dalton2006,dalton,dalton2013,nwchem,}
  28                         Force use of scfcode
  29   --nproc NPROC         Number of processors to use
  30   --core  CORES         Number of cores on machine
  31 
  32 More text follows...