Quoting Francesco Pietra <chiendarret.yahoo.com>:
> Is it any plan to let these calculations be done with NWChem? (which is the
> suite I use).
>
> b3lyp is mostly an outdated density functionals. So many examples where it
> fails, both with the geometry and the energies....
Do you mean "does R.E.D. interface NWChem" ?
- R.E.D.-II was compatible with GAMESS-US and Gaussian (94, 98 and 03).
- R.E.D.-III is now compatible with GAMESS-US, PC-GAMESS and Gaussian
(94, 98 and 03).
- R.E.D.-IV will also interface NWChem. Please, see the "R.E.D.-IV
news" link .
http://q4md-forcefieldtools.org/RED/
More generally, we plan to release a server (R.E.D.Server) where
people would execute R.E.D.-XX from a web interface. People would just
upload the P2N input files, and all would be done on the server (QM
calculations & fit). We already have a hidden beta version...
regards, Francois
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Received on Sun Sep 23 2007 - 06:07:03 PDT
