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: [EMAIL PROTECTED] [mailto:[EMAIL PROTECTED] On Behalf Of Kadir Diri Sent: Tuesday, November 09, 2004 4:42 PM To: [EMAIL PROTECTED] Cc: [EMAIL PROTECTED] 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
