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Re^2: Inconsistency in MP2 output?

Pedro Silva
pedros@ufp.edu.pt


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?

>Cheers,
>Alex



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....

Pedro


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