PC GAMESS-related discussion club

Re: Getting the same answer from US and PC_GAMESS DFT optimisations

Igor Polyakov
polyakoviv@gmail.com

Hello,

Maybe these are some dumb questions from my side, but are u using the same convergence criteria (e.g. opttol) in both pc gamess and gamess(us)? Are u using the same coordinates(cartesian, internal or dlc) in both cases? Are u using exactly the same DFT functional for both tasks?

Best luck.

[ This message was edited on Sat Jun 28 '08 by the author ]

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