PC GAMESS-related discussion club


Re: RI-DFT implementation

Alex Granovsky
gran@classic.chem.msu.su


Hi,

Sure PRIRODA is certainly not the first and not the only QC package with RI functionality. I would suggest to consider Turbomole for all persons interested in the state of the art implementations of RI-based methods.

We plan to add the RI-based code to the PC GAMESS in the future. However, the main emphasis of current PC GAMESS' DFT code is on hybrid functionals, where one would need to use not only RI-J but RI-K as well. The latter results in performance gain only for relatively large molecules, where one can consider the use of already programmed QFMM options as the alternative. Finally, the MARI (multipole accelerated RI) is attractive option to implement as well.

Best regards,
Alex Granovsky

On Thu Feb 28 '08, Denis Zavelev wrote
--------------------------------------
>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?


[ Previous ] [ Next ] [ Index ]           Fri Feb 29 '08
[ Reply ] [ Edit ] [ Delete ]           This message read 3249 times