Firefly and PC GAMESS-related discussion club

Learn how to ask questions correctly

optimization process and transition state

B. Koa

Dear Firefly Users

When I optimized a "H2O2" molecule on a cluster surface, it dissociated to 2 "OH"s which adsorbed on the cluster through the optimization process. Through this optimization process by Firefly the scf energies decrease and finally the job completes. Now, Can I be sure that there is not any transition state for H2O2 dissociation here ? I appreciate your help in advance.

Best Wishes
B. Koa  

[ Previous ] [ Next ] [ Index ]           Mon Sep 20 '10 2:42pm
[ Reply ] [ Edit ] [ Delete ]           This message read 978 times