Scientific Computing, Physical & Theoretical Chemistry, Chemical Compounds & Molecules - General & Miscellaneous
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Overview
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 packages are becoming widely available and are being increasingly heavily used in both the academic and industrial sectors by researchers who have received no special training in the theoretical physics and chemistry that underpins them.This volume provides researchers whose background may not be in the computational molecular sciences with the necessary background to make intelligent use of the methods available by performing reliable calculations of appropriate accuracy and making a considered interpretation of the data so obtained.
Editorials
Booknews
Contains papers from an August 1996 meeting, providing researchers who are not expert in the computational molecular sciences with necessary background to make intelligent use of methods available. Material is application oriented, with descriptions of recipes for practical investigations, and reviews of the physical content of tractable computational methods. Papers on specific methods address a single property or a series of related properties for similar molecular species that can be examined by use of the same recipe. Review papers present computational methods from a unified point of view. Topics include molecular properties in different environments, quantum-chemical models, and molecular simulations. Annotation c. by Book News, Inc., Portland, Or.Book Details
Published
September 28, 1997
Publisher
Dordrecht ; Kluwer Academic, c1997.
Pages
428
Format
Hardcover
ISBN
9780792347514