And of course, pyquante. Several packages use the Libint GPL library (http://www.files.chem.vt.edu/chem-dept/valeev/software/libint/libint.html) including the aforemention PSI3 and MPQC. So does ORCA, but through the magic of licenses, this is not open source!
Pretty much every plane-wave pseudopotential code is open source (Quantum Espresso, etc.) but these are not much use to chemists. - Noel On 31 March 2010 10:40, Ganesh V <[email protected]> wrote: > Hi Peter, > I know of two codes that are opensource and quite mature too: > PSI3: http://www.psicode.org/ > and MPQC: http://www.mpqc.org/ > ganesh > > On Wed, Mar 31, 2010 at 8:29 PM, 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 out-of-date and somewhat buggy and also ABINIT (which is a plane-wave code 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). >> >> The sorts of uses I have are education and commodity structure >> optimisation or conformational analysis and simple charge calculations. It >> also acts as a reference to develop ontologies and markup. >> >> Is it unrealistic to think about creating a Blue Obelisk offering in this >> area? It does not have to have all the complex features of major compchem >> codes and might have a very limited set of Methods and basis sets to start >> with? I iagine that the basic algorithms, etc are well known and example >> code can be found. In the first instance it would not be important to >> optimize for speed. >> >> -- >> Peter Murray-Rust >> Reader in Molecular Informatics >> Unilever Centre, Dep. Of Chemistry >> University of Cambridge >> CB2 1EW, UK >> +44-1223-763069 >> >> >> ------------------------------------------------------------------------------ >> 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 >> > > > > -- > Official > ---------- > V. Ganesh > Research Staff > Department of Computer Science > Australian National University > ACT 0200 > Mob: +61-0431322937 > Off: +61-02-61258177 > Email: [email protected], [email protected] > Blog: http://tovganesh.blogspot.com > > > For the rest: > ----------------- > Ganesh > Species: Homo sapiens > Origin: Earth > Reachable: Mind impulses > > > ------------------------------------------------------------------------------ > 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 > > ------------------------------------------------------------------------------ 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
