Hi Peter,
I know of two codes that are opensource and quite mature too:
PSI3: http://www.psicode.org/
<http://www.psicode.org/>and MPQC: http://www.mpqc.org/
<http://www.mpqc.org/>ganesh
On Wed, Mar 31, 2010 at 8:29 PM, Peter Murray-Rust <pm...@cam.ac.uk> 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 out-of-date and somewhat buggy and also ABINIT (which is a plane-wave code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
>
>
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--
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----------
V. Ganesh
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Australian National University
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Email: gan...@cs.anu.edu.au, ganesh.venkateshw...@anu.edu.au
Blog: http://tovganesh.blogspot.com
For the rest:
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Ganesh
Species: Homo sapiens
Origin: Earth
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------------------------------------------------------------------------------
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Try the new software tools for yourself. Speed compiling, find bugs
proactively, and fine-tune applications for parallel performance.
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http://p.sf.net/sfu/intel-sw-dev
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