Firefly and PC GAMESS-related discussion club



Learn how to ask questions correctly


Re^3: catalysis, negative energy activation in MP2 calculation

Ronald Conol
aljaosn@yahoo.com


yes.. it is the saddle point on the potential energy surface.. as indicated by the output having only one imaginary frequency.. but what im concerned about is the negative energy barrier. Ill attach my file so that you can help me about it

This message contains the 417 kb attachment
[ mp2acrylo.out ]


[ Previous ] [ Next ] [ Index ]           Wed Feb 24 '10 6:04pm
[ Reply ] [ Edit ] [ Delete ]           This message read 620 times