Problem Solving in Computational Molecular Science (eBook, PDF)
eBook, PDF

Problem Solving in Computational Molecular Science (eBook, PDF)

Molecules in Different Environments

Redaktion: Wilson, Stephen; Diercksen, Geerd H. F.
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For all practical purposes the basic physical equations governing the behaviour of a system at the molecular level can only be solved approximately. The key issue in any reliable and accurate computational study in molecular physics and quantum chemistry is the adoption of a suitable model which contains the essential physics and chemistry, is computationally tractable, and preferably amenable to systematic refinement. The provision of advice on the choice of an appropriate model for a specific problem has so far received scant attention. This issue is becoming acute as `standard' software pac...

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