[molpro-user] frequencies at the uccsd level
kadir at visual1.chem.pitt.edu
Wed Nov 10 00:42:08 GMT 2004
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
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!
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