[molpro-user] Forces with CCSD(T)

Gabriel Freitas gabrielnfreitas at gmail.com
Mon Jun 24 05:23:28 BST 2013

Dear Molpro users/developers,

I'm trying to perform closed-shell CCSD(T) gradient calculations in Molpro

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

Any help avoiding this error?

Best regards,

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