CCL: IEFPCM non-electrostatics in G09
- From: "James McDonagh"
- Subject: CCL: IEFPCM non-electrostatics in G09
- Date: Fri, 18 Nov 2011 09:43:56 -0500
Sent to CCL by: "James McDonagh" [jm222]|[st-andrews.ac.uk]
I am running optimization with IEFPCM and include the non-electrostatic
contributions using the keywords rep, dis and cav. My questions are; Are these
terms contributions included in the optimization process or calculated
separately? Secondly is there a way to have their individual contributions or
total contribution printed in the output?
Thanks in advance,