CamCASP/Notes/7

CamCASP => Notes => Using the batch scripts

The ${CAMCASP}/bin/ folder contains a few batch scripts for running sets of jobs at various dimer geometries.

SAPT(DFT) jobs with batch_SAPT.pl

You cannot always perform an energy scan using the ENERGY-SCAN module in CamCASP as this module requires you to use the MC type of basis. If you need to use the MC+, DC or DC+ types of bases, then you will need to use the batch_SAPT.pl script. What this script does is to use a template CLUSTER command file and a file containing the translation and rotation parameters that define the dimer in order to run a batch of SAPT(DFT) (and also SAPT) calculations in an automatic way.

Here are the options:

$ batch_SAPT.pl 
Usage:
    batch_SAPT.pl [-j] job [-geom name] [-clt name] [ -b dc | mc | mc+ | dc+ ]
        -ipa IP(A) -ipb IP(B) [-q queue] [-M memory in MB]