[molpro-user] Well Potentials and the Pauli Repulsion Term

rossi at york.cuny.edu rossi at york.cuny.edu
Sat May 24 01:34:07 BST 2008

Hello Everyone:

It is possible in Molpro to surround a molecule with a model potential which
could mimic the Pauli repulsion between the solute and the solvent?

This potential is needed in describing excited states of solute molecules in
 solvent. In addition to the SCRF and PCM models, the Pauli repulsion term
is often neglected when dealing with excited states.

I read that MOLCAS has the ability to include a Well Potential, and I am
hoping that perhaps there is a way to do this with Molpro as well.

Thanks for your help with this.

Kind regards,


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