[molpro-user] frequencies at the uccsd level
Jun.Li at pnl.gov
Wed Nov 10 01:00:27 GMT 2004
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.
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
CALCULATING HARMONIC VIBRATIONAL FREQUENCIES FOR UCCSD
*** Long output written to logfile
Incrementing variable O11XA by +/- 0.010 BOHR
? Scan error
? The problem occurs in posinp
CURRENT STACK: POSINP MAIN
Thanks a lot in advance for any comments!
More information about the Molpro-user