G03: relaxed scan at the CCSD(T) level
- From: Nicolas Ferré
<nicolas.ferre~at~up.univ-mrs.fr>
- Organization: LCTMM
- Subject: G03: relaxed scan at the CCSD(T) level
- Date: Thu, 08 Apr 2004 15:32:26 +0200
Hi,
Does anyone found a way to perform a relaxed PES scan using a method
for
which only numerical gradients are available ?
I tried with opt=modredundant or opt=z-matrix, but it does not work.
Actually the link used for this kind of geometry optimization is the
114
one, i.e. the EF one.
Regards,
Nicolas Ferri