CCL:G: PCM Question
- From: Mark Zottola <mzottola_-_gmail.com>
- Subject: CCL:G: PCM Question
- Date: Mon, 12 Dec 2011 13:23:11 -0500
In optimizing a complex between two neutral molecules using PCM with the
MPW1PW91 functional I receive the following message within Gaussian:
PCMQM: There is more than one cavity, setting IComp=0.
THis message is repeated several times during the SCF routine. I
reach an energetic minimum and that minimum is different than if I optimize the
structure excluding the PCM keyword.
So my question is, what does this warning mean? Also, can I trust the
energy minimum obtained with this warning?
Thanks!
Mark