Firefly and PC GAMESS-related discussion club

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

Re^2: Inconsistency in MP2 output?

Pedro Silva

On Wed Mar 13 '13 11:23pm, Alex Granovsky wrote
>Dear Pedro,

>could you please send me the exact input and output file for examination?


I just found the error: I was looking at the first "FINAL ENERGY" and then  I jumped to the end of the file and searched backwards for the MP2 energy. This is OK in a single-point output, but I had mistakenly forgot to change runtyp from "optimize" to "energy". Therefore, I was comparing the first HF energy with the E(0) from a different geometry. I'm sorry for having "cried wolf" without good reason....


[ Previous ] [ Next ] [ Index ]           Thu Mar 14 '13 0:05am
[ Reply ] [ Edit ] [ Delete ]           This message read 812 times