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Methods in Computational Molecular Physics (Paperback, Softcover reprint of the original 1st ed. 1992)
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Methods in Computational Molecular Physics (Paperback, Softcover reprint of the original 1st ed. 1992)
Series: NATO Science Series B:, 293
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This volume records the lectures given at a NATO Advanced Study
Institute on Methods in Computational Molecular Physics held in Bad
Windsheim, Germany, from 22nd July until 2nd. August, 1991. This
NATO Advanced Study Institute sought to bridge the quite
considerable gap which exist between the presentation of molecular
electronic structure theory found in contemporary monographs such
as, for example, McWeeny's Methods 0/ Molecular Quantum Mechanics
(Academic Press, London, 1989) or Wilson's Electron correlation in
moleeules (Clarendon Press, Oxford, 1984) and the realization of
the sophisticated computational algorithms required for their
practical application. It sought to underline the relation between
the electronic structure problem and the study of nuc1ear motion.
Software for performing molecular electronic structure calculations
is now being applied in an increasingly wide range of fields in
both the academic and the commercial sectors. Numerous applications
are reported in areas as diverse as catalysis and interstellar
chernistry, drug design and environmental studies, molecular
biology and solid state physics. The range of applications
continues to increase as scientists recognize the importance of
molecular structure studies to their research activities. Recent
years have seen a growing dependence of these applications on
program packages, which are often not in the public domain and
which may have a somewhat lirnited range of applicability dicta ted
by the particular interests and prejudices of the program author.
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