[molpro-user] Forces with CCSD(T)

[Peterson, Kirk]

Dear Gabriel,

I'm not sure about the cryptic error message, but there are unfortunately as yet no analytical gradients for CCSD(T) in Molpro.

best regards,

-Kirk


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=
>                     15
>   ? 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,
> 
> Gabriel
> _______________________________________________
> Molpro-user mailing list
> Molpro-user at molpro.net
> http://www.molpro.net/mailman/listinfo/molpro-user