CCL: G09 - PES scan followed by SP at higher level for every scan point
- From: Jean Jules FIFEN <julesfifen.:.gmail.com>
- Subject: CCL: G09 - PES scan followed by SP at higher level for
every scan point
- Date: Fri, 25 Nov 2011 14:51:48 +0100
Dear O. Roy,
Efectively, the results from your input file is reasonably
But, I don't undestand why to conduct such a study, since scan
already performs the single point energy calculation.
However, if you need
scan result from the two-desired method, you should send them separetely:
The first job: # B3LYP/6-311G+(d,p) geom=modredundant
The second job: #
I think it is easier.
Hope this would