A Guide to Molecular Mechanics and Quantum Chemical Calculations

 
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A Guide to Molecular Mechanics and Quantum Chemical Calculations outlines the basis of molecular mechanics models as well as semi-empirical and Hartree-Fock molecular orbital, density functional and MP2 quantum chemical models, and assesses the performance and the practicality of each with regard to the calculation of equilibrium and transition-state geometries, equilibrium conformations, reaction and activation energies, and atomic charges and dipole moments. Strengths and weaknesses of the individual methods are detailed, and practical “strategies” for combining methods to effectively solve real problems are proposed. A series of applications illustrate these strategies as well as the use of graphical models to elucidate molecular properties and chemical reactivities.

A Guide to Molecular Mechanics and Quantum Chemical Calculations is intended to assist chemists in getting started with calculations not only to rationalize experimental observations but also as a powerful prelude to experimental work.