Firefly and PC GAMESS-related discussion club



Learn how to ask questions correctly


Re: frequencies in MCSCF

Jonas Baltrusaitis
jonas-baltrusaitis@uiowa.edu


There is something I can;t understand with these MCSCF frequencies. Now I did the same structure optimization+frequencies of first excited state and got bunch of negative frequencies. Is that because due to the high symmetry structure is not at a true minimum or there is somethin else going on?

Jonas

This message contains the 631 kb attachment
[ MCSCF_1st_excited.zip ]


[ Previous ] [ Next ] [ Index ]           Thu Feb 10 '11 7:41pm
[ Reply ] [ Edit ] [ Delete ]           This message read 757 times