Firefly and PC GAMESS-related discussion club
Learn how to ask questions correctly
Erroneous hessian with PCM.
Dear Firefly community!
Two very similar hessian+PCM B3LYP/6-13+G(d,p) runs give different results. At first glance one run produced reasonable frequencies, while second run with slightly different geometry gave erroneous values. "RESULTS OF PCM CALCULATION" part of outputs show quite similar values.
Is it a bug or should I tune PCM by changing OMEGA or FRO for instance? What can cause such behavior?
Both geometries were obtained by sequential gas phase and $PCM SOLVNT=C2H5OH $END optimization runs at ther same level of theory.
Output files attached as a rar-archive.
Thanks in advance.
| ||This message contains the 2905 kb attachment|
[ hessian_pcm.rar ]
Thu Oct 28 '10 7:05am
This message read 1162 times