Posted by Wen-Zuo Li on March 08, 2004 at 00:08:12:
I want to calculate the frequencies of some molecules which in high symmetry(C*v or D*h). However, I did not get the degenerated frequency(Pi)values. I tried to use the "Cleanup" and "Supsym" (sometimes use "average")in RASSCF. However, the results were not satisfied yet. How to resolve this problem?
Thanks a lot. With best wishes!