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 -- To UNSUBSCRIBE, email to [email protected] with a subject of "unsubscribe". Trouble? Contact [email protected]
