........ published in NEWSLETTER # 64
[ PCO Home Page ] [ Table of Contents of NEWSLETTER # 64 ]
........ published in NEWSLETTER # 64
PROBLEM SOLVING IN COMPUTATIONAL MOLECULAR SCIENCE: MOLECULES IN DIFFERENT ENVIRONMENTS
by Dr.S. Wilson, Rutherford-Appleton Laboratory, Oxfordshire (U.K.) and Professor G.H.F. Diercksen, Max-Planck-Institut fuer Astrophysik, Garching (Germany)
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 used increasingly in both the academic and industrial sectors by researchers who have received no special training in the necessary theoretical physics and chemistry.
This volume (NATO ASI SERIES C500) provides researchers, whose background is not in the computational molecular sciences, with the necessary background to make intelligent use of the methods available by performing reliable calculations of an appropriate accuracy and making a considered interpretation of the data so obtained.
The volume records the lectures given at a NATO Advanced Study Institute, held in Bad Windsheim, Germany, in August 1996. The topics covered include: Molecular properties in different environments, Quantum chemical models, Semi-empirical quantum chemical methods, Practical ab initio methods for molecular electronic structure studies, Fine and hyperfine structure: Spin properties of molecules, Molecular simulation, Chemical reactions on surfaces, Models for simulating molecular properties in condensed systems, and Molecular properties and spectra in solution.
Reference books: B293, C113, C500