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 I am aware of MOPAC7, which is somewhat out-of-date and somewhat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
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