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Molecular ElectromagnetismA Computational Chemistry Approach$
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Stephan P. A. Sauer

Print publication date: 2011

Print ISBN-13: 9780199575398

Published to Oxford Scholarship Online: December 2013

DOI: 10.1093/acprof:oso/9780199575398.001.0001

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Examples of Calculations and Practical Issues

Examples of Calculations and Practical Issues

(p.253) 13 Examples of Calculations and Practical Issues
Molecular Electromagnetism

Stephan P. A. Sauer

Oxford University Press

This chapter illustrates the calculation of molecular electromagnetic properties with examples for calculated electric dipole moments, dipole polarizabilities, nuclear magnetic shielding constants, and indirect nuclear spin-spin coupling constants of small molecules taken from the recent literature. It focuses on the effect of electron correlation and the importance of the zero-point vibrational corrections. It discusses the choice of one-electron basis sets and suggests which basis sets should be used in the calculation of electric, magnetic and in particular of electron spin dependent properties. Finally, it shows how the equations for linear response functions are actually solved in modern computational chemistry programs.

Keywords:   dipole polarizabilities, dipole moment, shielding constants, coupling constants, electron correlation, vibrational corrections, basis sets

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