[molpro-user] frequencies at the uccsd level

[Li, Jun]

Yes, you can do rohf-uccsd, but you will have to make sure that the
right symmetry is used so that it is not reduced during numerical
calculations of the Hessian.

Jun Li



-----Original Message-----
From: owner-molpro-user at molpro.chem.cf.ac.uk
[mailto:owner-molpro-user at molpro.chem.cf.ac.uk] On Behalf Of Kadir Diri
Sent: Tuesday, November 09, 2004 4:42 PM
To: molpro-user at molpro.net
Cc: ymm5 at pitt.edu
Subject: [molpro-user] frequencies at the uccsd level


Hello Molpro users!
I was wondering if Molpro can calculate numerically vibrational 
frequencies at the UCCSD level. I get the following error when I try to 
calculate the frequencies of water trimer cluster with an extra
electron:

 CALCULATING HARMONIC VIBRATIONAL FREQUENCIES FOR UCCSD


 *** Long output written to logfile 
/home/jordan/eugene1/w3/com/w3efr.log ***

 Incrementing variable O11XA  by +/- 0.010 BOHR
 ? Error
 ? Scan error
 ? The problem occurs in posinp
 CURRENT STACK:      POSINP  MAIN


Thanks a lot in advance for any comments!

kadir