How to make pot-files for PE calculations

All the scripts used can be cloned from here:

git clone [email protected]:arnfinn/scripts.git

Get xyz-files from a pdb-file

pdb-prep.py --split filename.pdb # It seems like I have not implemented this feature yet...

Make the MolCas input files

subloprop -xyz filename.xyz

Run MolCas on Stallo

You have to be a member of the "molcas-group" on Stallo to be able to use the version installed on Stallo. If you are not, please send an email to [email protected] and ask them to add you to the group.

module load molcas
export WorkDir=/global/work/$USER/somepath
molcas filename.inp
cp /global/work/$USER/somepath/filename.MpProp .

This will produce a file named filename.MpProp

Make pot-file out of MpProp-file(s)

MpProp2pot.py -i filename(s).MpProp -o filename.pot