Ceilidh ... Re^2: Two variants of Boys-Bernardi's CP method (BSSE)

PC GAMESS/Firefly-related discussion club

Re^2: Two variants of Boys-Bernardi's CP method (BSSE)

Hi,
your questions to me, Alex, are my questions to you and community, your skepticism is my skepticism… However, i know too little and prefer to check my opinions at a forum.
Some days i looked papers on the BSSE and have not found anything on use of the equation 2 of my previous post. By the way, i was mistaken and have incorrectly written surname Sordo. He does not use equation 2 in his papers too and criticizes the equation 1 only (the criticism of his criticism contains in the interesting dissertation of P.S. Sedano devoted to BSSE). I have no Sordo's earlier works but apparently, this equation has no practical value.
As to my tasks, i need to calculate BSSE for strongly ionic complexes with outersphere shell (e.g. 3M+*NbF6 (-)). I have already made trial calculations, but i am afraid to make fallacies since i have made only first steps in BSSE studying. If somebody knows the references on works, devoted to similar systems or can give advice (caution) - please, give them.
Thanks!
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On Sat Nov 14 '09 1:00pm, Alex Granovsky wrote
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>Hi,

>Could you please provide some more details - your notation
>means that the geometry of, say, A is optimized using combined
>basis set; however the question is where the basis functions of
>B reside, and whether they are allowed to move as well?
>In any case, I'm very skeptical here as the most optimal
>geometry corresponds to the "quasi-collapse" of basis
>functions of different fragments. However, it is possible
>to do this with Firefly... although the details depend on
>what exactly you want to do.

>Regards,
>Alex

Mon Nov 16 '09 11:15am

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