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b3lyp is mostly an outdated density functionals.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....
Thanks
francesco pietra
--- FyD <fyd.q4md-forcefieldtools.org> wrote:
> Quoting Eduardo Mendez <pckboy.gmail.com>:
>
> > I am trying to run your program, however the perl script can not find
> > the games software. Where do I specify the local directory?.
> > I am also trying to specify higher level of theory for gaussian with
> > no luck (this belongs to another forum I guess)
>
> Execute Ante-RED.pl starting from a PDB file, and you will get the
> Gaussian input. In this input, replace the keywords hf/6-31G* by
> b3lyp/6-311+G**, for instance.
>
> > rungms [ NOT FOUND ]
> > gamess.0n.x (n = 0->9) [ NOT FOUND ]
> > ddikick.x [ NOT FOUND ]
> > pcgamess.exe [ OK ]
> > At least one GAMESS-US binary is missing !
> > Use PC-GAMESS instead of GAMESS-US...
>
> To interface GAMESS-US, three GAMESS binaries have to be found:
> rungms, gamess.0n.x and ddikick.x. If one of them is not found
> PC-GAMESS is interfaced instead. Check in your terminal if these
> programs/scripts are found by using the 'which' command:
>
> which rungms
> etc...
> If not found, update your $PATH shell variable. Please see the RED-III
> FAQ (from the Documentation link) for information about GAMESS-US and
> PC-GAMESS execution/setting/interfacing.
>
> regards, Francois
>
>
>
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Received on Sun Sep 23 2007 - 06:07:03 PDT
