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Re: Suggestions for the new FF version.

Richard
bonarlaw@liv.ac.uk


'Automatic' BSSE would certainly be convenient, particularly if gradients could be included - I'm sure someone will correct me if I'm wrong, but AFAIK CP-corrected PES can not currently be calculated at all (except manually for a pair of atoms).

Richard

On Fri Apr 15 '11 8:23pm, Solntsev Pasha wrote
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>Hi,
>Could you add functionality for "direct" BSSE evaluation by CP method. I mean, we can do this like were discussed in this forum using multiple job mode. Instead, we can, for example define keyword $BSSE , and inside it define all monomers: atoms in every monomer, charge(s) . FF will perform all needed computations by itself and will give us final: uncorrected, corrected, bsse energies. You can make his functionality like relevant for runtyp=energy, for example.


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