Firefly and PC GAMESS-related discussion club

Learn how to ask questions correctly  
We are NATO-free zone

Re: RedOx reaction in skewed geometry environment (modeling via wstate variation).

Pedro Silva

Sanya already told you that changing wstate along the PES leads to changes unrelated to the reaction energetics, simpy due to the different ways of computing the energies. It is completely analogous to what one would get, in hybrid DFT, if one were to very the amount of Hartree-Fock exchange along the PES.

Pedro S.

PS : "[Some] minds are so open that nothing stays in" ; "a mind so open that it had nothing in it at all" , etc.
[ Previous ] [ Next ] [ Index ]           Thu Oct 9 '14 2:22pm
[ Reply ] [ Edit ] [ Delete ]           This message read 496 times