Chris Walker <[email protected]> writes: > Chris Walker <[email protected]> writes: > > > Andreas Tille <[email protected]> writes: > > > > > On Wed, 21 Jan 2009, Jörg-Volker Peetz wrote: > > > > > > > other candidates in this category are, IMHO, [snip details] > > > > > > > > | QUANTUMESPRESSO | http://www.quantum-espresso.org/ > > > > PWscf http://www.pwscf.org/ > > > > CP2K http://cp2k.berlios.de/ > > > > > Do we have any existing packages which fit into this task. > > > > abinit and openmx are both do DFT calculations and are part > > of the physics metapackage. > > > > http://wiki.debian.org/DebianScience/Chemistry > > > > lists mpqc and psi3 as well - AFAIK, these don't do DFT, but do do > > abinitio calculations. > > > > There are thus already 4 abinitio programs in Debian, in addition to > > the three you mention. > > And in addition to that, there is a possible ITP of DFT++ at > http://lists.debian.org/debian-science/2008/07/msg00088.html
And Bryan Bishop has just posted a link to the wikipedia list of similar software[1]. This list contains information on the licence and functionality of all the software. Chris [1] http://en.wikipedia.org/wiki/List_of_quantum_chemistry_and_solid_state_physics_software -- To UNSUBSCRIBE, email to [email protected] with a subject of "unsubscribe". Trouble? Contact [email protected]
