[molpro-user] Forces with CCSD(T)
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=
? 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?
-------------- next part --------------
An HTML attachment was scrubbed...
More information about the Molpro-user