[molpro-user] CASPT2 frequencies

H. -J. Werner werner at theochem.uni-stuttgart.de
Mon Jun 6 17:11:33 BST 2005

This is a known bug in the development version. Probably it works if
you use nosym from the very beginning (i.e., specify nosym in the geometry
Joachim Werner
On Mo, 06 Jun 2005, hudock at spawn.scs.uiuc.edu wrote:

>Dear All, 
>Does anyone know if it is possible to calculate excited state CASPT2 
>frequencies in molpro 2002.9?  Since it is possible to minimize on excited 
>states with RS2, it should be possible to calculate frequencies from the 
>force matrix.  However, when I request frequencies with sym=no or with 
>sym=c1 or with no symmetry request (should all do the same thing), I get an 
>error that frequencies are only possible with no symmetry, which is what I 
>am requesting.  Does anyone know why this is happening and if there is any 
>way around it? 
>Thanks so much,

Prof. Hans-Joachim Werner
Institute for Theoretical Chemistry
University of Stuttgart
Pfaffenwaldring 55
D-70569 Stuttgart, Germany
Tel.: (0049) 711 / 685 4400
Fax.: (0049) 711 / 685 4442
e-mail: werner at theochem.uni-stuttgart.de

More information about the Molpro-user mailing list