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Re^3: Inconsistency in MP2 output?

Alex Granovsky
gran@classic.chem.msu.su


Dear Pedro,

ok, thanks!

False alarm is better than no alarm.

Cheers,
Alex


On Thu Mar 14 '13 0:05am, Pedro Silva wrote
-------------------------------------------
>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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