[molpro-user] Forces with CCSD(T)
kipeters at wsu.edu
Mon Jun 24 17:35:34 BST 2013
I'm not sure about the cryptic error message, but there are unfortunately as yet no analytical gradients for CCSD(T) in Molpro.
On Jun 23, 2013, at 9:23 PM, Gabriel Freitas <gabrielnfreitas at gmail.com> wrote:
> Dear Molpro users/developers,
> I'm trying to perform closed-shell CCSD(T) gradient calculations in Molpro 2012.
> When I use the commands optg or frequencies, calculations go just fine. But when I ask for forces, it crashes with the following message, right after the single-point calculation:
> zncen= 5 n= 0 n3=
> ? Error
> ? Inconsistent number of geonmetry parameters
> ? The problem occurs in make_symdispl
> When I request QCISD(T) instead of CCSD(T), with the exaclty same input, it runs.
> Any help avoiding this error?
> Best regards,
> Molpro-user mailing list
> Molpro-user at molpro.net
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