Firefly and PC GAMESS-related discussion club



Learn how to ask questions correctly


Re: catalysis, negative energy activation in MP2 calculation

Ronald Conol
aljaosn@yahoo.com


Thank you for your explanation and I understand it !. I have another problem and i Hope you can still help me with it. I found out that what I've obtained is not really the transition state itself but rather it could be  an intermediate of the reaction because its energy with respect to the transition state as well as the reactant is at the minimun and it has a single imaginary frequency ( you can look at my output attached). Now is there any technique that I can used to push this structure uphill to obtain the Transition structure?
[ Previous ] [ Next ] [ Index ]           Tue Feb 23 '10 4:33pm
[ Reply ] [ Edit ] [ Delete ]           This message read 751 times