Ceilidh ... RI-DFT implementation

PC GAMESS-related discussion club

RI-DFT implementation

I hope you've heard about PRIRODA package. The main its feature is using RI-DFT instead of usual DFT that makes the computations of medium and even big systems incomparably faster (though I'm not sure that it gives only better performance and not worse results as the price of performance, but anyway it will greatly help at least to make first approximation better than using MM as semi-empirical methods are not applicable for systems containg metal atoms). But due to some reasons (absence of documentation, very complicated obtaining of binaries, only few basis sets available, no visualisation packages, etc) its use seems to be not the reliable way of investigations.

So I'd like to ask, are they any thoughts to add RI-DFT to next versions of PC Gamess?

Thu Feb 28 '08

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