PC GAMESS/Firefly-related discussion club

Learn how to ask questions correctly

Jim Kress
jimkress_35@kressworks.com

http://cp2k.berlios.de/

Quantum-ESPRESSO is another package:

http://www.democritos.it/scientific.php

and, NWChem will do everything you seem to want to do:

http://www.emsl.pnl.gov/docs/nwchem/nwchem.html

You can also perform QM/MM cacluations with Firefly that will allow you to make your calculations more manageable.  There are also QM/MM capabilities in some of the other packages I have listed.




On Tue Dec 2 '08 0:53am, sanya wrote
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>>Anyway, Sanya suggested plane-wave based software. PHASE is such a
>>software. This has been developed sponsored by Japan Government. According to
>> a colleague in my labos, the Fortran source file is available in free of charge.
>> Although you have only one year and four months, I recommend you to consider
>> this software. Of course, your Japanese friends may support you.
>>Do your best, and everything will be OK.
>>Please see here
>> http://www.jamstec.go.jp/es/jp/info/sangyou_sympo/PDF/08.pdfhttp://www.jamstec.go.jp/es/jp/info/sangyou_sympo/PDF/08.pdf
>
>
>I'd like to add PWSCF http://www.pwscf.org/download.phphttp://www.pwscf.org/download.php, it is free. And it has a GUI http://www-k3.ijs.si/kokalj/pwgui/http://www-k3.ijs.si/kokalj/pwgui/ to help you with input.

>IMHO, molecular (like PCGAMESS or Gaussian) and solid-state (like PWSCF or PHASE) methods require different background and, to some extent, different mentality. Nevertheless, it is not impossible to switch to solid-state methods.