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Geometrical Derivatives of Energy Surfaces and Molecular Properties pp 115–133Cite as

Calculation of Dipole Moments, Polarizabilities and Their Geometrical Derivatives

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Part of the book series: NATO ASI Series ((ASIC,volume 166))

Abstract

The ab initio calculation of molecular dipole moments, polarizabilities and their geometrical derivatives is discussed. General expressions valid for variational wave functions (SCF, MCSCF and CI) and perturbation-dependent basis sets are derived and their implementation is discussed. The use of direct methods to simplify the calculation of higher-order properties is described.

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Author information

Authors and Affiliations

  1. Department of Chemistry, University of Oslo, Blindern, N-0315, Oslo 3, Norway

    Trygve U. Helgaker

Authors
  1. Trygve U. Helgaker
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Editor information

Editors and Affiliations

  1. Department of Chemistry, Aarhus University, Aarhus, Denmark

    Poul Jørgensen

  2. Department of Chemistry, University of Utah, Salt Lake City, Utah, USA

    Jack Simons

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© 1986 D. Reidel Publishing Company

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Helgaker, T.U. (1986). Calculation of Dipole Moments, Polarizabilities and Their Geometrical Derivatives. In: Jørgensen, P., Simons, J. (eds) Geometrical Derivatives of Energy Surfaces and Molecular Properties. NATO ASI Series, vol 166. Springer, Dordrecht. https://doi.org/10.1007/978-94-009-4584-5_9

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  • DOI: https://doi.org/10.1007/978-94-009-4584-5_9

  • Publisher Name: Springer, Dordrecht

  • Print ISBN: 978-94-010-8537-3

  • Online ISBN: 978-94-009-4584-5

  • eBook Packages: Springer Book Archive

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