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Theoretica Chimica Acta

, Volume 95, Issue 3–4, pp 131–150 | Cite as

Symmetry adaptation and the utilization of point group symmetry in valence bond calculations, including CASVB

  • Thorstein Thorsteinsson
  • David L. Cooper
  • Joseph Gerratt
  • Mario Raimondi
Article

Abstract

We present practical approaches for symmetry-adapting valence bond wave functions, with emphasis on the CASVB method. Significant savings in the computational effort become available, both in relation to the application of the Hamiltonian operator and to the reduced number of variational parameters. Results are presented for modern VB representations of CASSCF descriptions of benzene and diborane.

Key words

CASVB CASSCF VB Symmetry adaptation Spin-coupled 

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Copyright information

© Springer-Verlag 1997

Authors and Affiliations

  • Thorstein Thorsteinsson
    • 1
  • David L. Cooper
    • 1
  • Joseph Gerratt
    • 2
  • Mario Raimondi
    • 3
  1. 1.Department of ChemistryUniversity of LiverpoolLiverpoolUK
  2. 2.School of ChemistryUniversity of BristolCantocks CloseUK
  3. 3.Dipartimento di Chimica Fisica ed ElettrochimicaUniversità di MilanoMilanoItaly

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