Firefly and PC GAMESS-related discussion club



Learn how to ask questions correctly


Re^4: simultaneous bond scan

Jonas Baltrusaitis
jonas-baltrusaitis@uiowa.edu


Alex,

I will send you an email

As to the symmetry, I am looking at every single opportunity and possibility in locating this TS as so far I have not been able to obtain even a ground state TS guess. After several manual constrained scans I always got TS guess with two negative frequencies and I still have not figured out what to do about that

I acknowledge that thermal TS might be just very high in energy and only excited state TS will have reasonable structure. But, again, I have not been able to get a clean guess for TS so thought that symmetry might speed up my calculations to begin with


[ Previous ] [ Next ] [ Index ]           Sun Aug 29 '10 5:59am
[ Reply ] [ Edit ] [ Delete ]           This message read 868 times