Firefly and PC GAMESS-related discussion club



Learn how to ask questions correctly

Suggestions for the new FF version.

Solntsev Pasha
solntsev@univ.kiev.ua

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.

Could you also include extra information for all job what compute electron transition like Einstein's coefficients. I know we can compute them manually but it is always better to have them ready to use.

Best wishes.

Pavel.

[ Previous ] [ Next ] [ Index ]           Fri Apr 15 '11 8:23pm
[ Reply ] [ Edit ] [ Delete ]           This message read 972 times