On Wed, Mar 31, 2010 at 11:29 AM, Peter Murray-Rust <[email protected]> wrote: > I believe that it would be very valuable to have "commodity" QM code(s) that > are Open [libre, NOT gratis] and can be used by scientists who want common > calculations such as ground state geometries and energies and properties of > stable closed shell molecules. What is there currently that falls into this > category? I am aware of MOPAC7, which is somewhat out-of-date and somewhat > buggy and also ABINIT (which is a plane-wave code so not ideally suited).
Perhaps also post on: http://blueobelisk.stackexchange.com/ ? Egon -- Post-doc @ Uppsala University Proteochemometrics / Bioclipse Group of Prof. Jarl Wikberg Homepage: http://egonw.github.com/ Blog: http://chem-bla-ics.blogspot.com/ PubList: http://www.citeulike.org/user/egonw/tag/papers ------------------------------------------------------------------------------ Download Intel® Parallel Studio Eval Try the new software tools for yourself. Speed compiling, find bugs proactively, and fine-tune applications for parallel performance. See why Intel Parallel Studio got high marks during beta. http://p.sf.net/sfu/intel-sw-dev _______________________________________________ Blueobelisk-discuss mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/blueobelisk-discuss
