Many thanks Geoff
Firstly I am excited that there are a significant number of Open packages
and certainly enough for what I want to do (I think I have some exciting
opportunities for the BO).
I have just downloaded and compiled and run MPQC. Great!
More accurately, however, I have watched while a compchem syadmin expert has
spent an hour compiling MPQC. This requires the BLAS/LAPACK library which
took him a considerable time to tame - and he's been through this before. If
I'd had to do this myself (and I do know how to make make and configure in
general terms) it would have taken me a week or probably longer. It was NOT
trivial.
I'm guessing that many BO users and followers would like a general-purpose
approach to QM routines. For example I want to do gas-phase molecule
optimization and possibly frequency calculation. This would also be a
reasonable requirement for an undergraduate course. Is there a way that BO
can remove some of the effort in evaluating or installing or customising
Open QM programs, perhaps by choosing a preferred one because it is easier
to understand/install/distribute or whatever. If so I suspect a lot of
people would be grateful.
P.
--
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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