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Re^4: 'Abnormal Energy' obtained in MP4 single point energy calculation

Jim Kress
jimkress_35@kressworks.com


Given the results shown by Thomas, and given the known "quirkyness" of coord=cart, I would re-run ALL calculations performed with coord=cart and use coord=unique.  I'd also use the tighter convergence criteria suggested by Pedro and Thomas, if the differences are of significance in your work.

On Wed Jun 26 '13 5:45pm, Xaiza wrote
-------------------------------------
>Dear Sir Thomas,

>I am very thankful to your insights, suggestions and for the effort of re-running my calculations. I will apply your suggestions in my recalculations. But I have a question sir. Would it be fine if some of my MP4 single point calculations have that keywords and some don't? That is, I'll only apply the keywords you have suggested on the molecules in which I have some problem with. I am bit worried about the energy differences that I would be obtaining, most especially since in some of my reactions, only in one molecule that I encountered this MP4 problem.

>Regards,

>Xaiza


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