Re: Extensible Simulation Package for Research on Soft matter
- To: debian-science@lists.debian.org
- Subject: Re: Extensible Simulation Package for Research on Soft matter
- From: Michael Banck <mbanck@debian.org>
- Date: Wed, 4 Feb 2009 19:56:48 +0100
- Message-id: <[🔎] 20090204185648.GO5562@nighthawk.chemicalconnection.dyndns.org>
- In-reply-to: <6mprifhbwh.fsf@chiark.greenend.org.uk>
- References: <20090116181819.GA27984@ipxXXXXX> <alpine.DEB.2.00.0901162316060.30746@wr-linux02> <gl7u8e$90q$1@ger.gmane.org> <gl7u8e$90q$1@ger.gmane.org> <alpine.DEB.2.00.0901220921260.9431@wr-linux02> <6mtz7rhbyh.fsf@chiark.greenend.org.uk> <6mprifhbwh.fsf@chiark.greenend.org.uk>
On Thu, Jan 22, 2009 at 10:29:18AM +0000, Chris Walker wrote:
> http://wiki.debian.org/DebianScience/Chemistry
>
> lists mpqc and psi3 as well - AFAIK, these don't do DFT, but do do
> abinitio calculations.
Just to clarify, mpqc does DFT, psi3 does not. Both are basis-set based
and (as far as I know) do not support plane waves, periodic systems or
pseudopotentials.
Michael
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