MPQC (http://www.mpqc.org/index.php) is free (mixed GPL-v2+ and LGPL-v2 +).
Le mercredi 31 mars 2010 à 11:29 +0200, Peter Murray-Rust a écrit : > 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 aware of MOPAC7, which is somewhat out-of-date and somewhat buggy and 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 ------------------------------------------------------------------------------ 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
