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
