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Internally Contracted MCSCF-SCEP Calculations

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Advanced Theories and Computational Approaches to the Electronic Structure of Molecules

Part of the book series: NATO ASI Series ((ASIC,volume 133))

Abstract

The internally contracted MCSCF-SCEP method is reviewed. Some technical details concerning the optimal organization and vectorization of the program are discussed, and timings for calculations on a CRAY-1 with up to 637524 configurations and up to 172908 variational parameters are analyzed. Some examples of internally contracted and uncontracted calculations are compared. The stability of calculated electric dipole moments and electronic transition moments with respect to the number of reference configurations and internal orbitals is investigated. Finally, a brief survey of recent applications of this method for calculating potential energy functions and radiative lifetimes of electronically excited states is presented.

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Author notes

  1. Hans-Joachim Werner

    Present address: Los Alamos National Laboratory, University of California, Mail Stop J579, Los Alamos, New Mexico, 87545, USA

Authors and Affiliations

  1. Fachbereich Chemie, Universitaet Frankfurt, D-6000, Frankfurt/M, West Germany

    Hans-Joachim Werner & Ernst-Albrecht Reinsch

Authors
  1. Hans-Joachim Werner
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  2. Ernst-Albrecht Reinsch
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Editor information

Editors and Affiliations

  1. School of Chemical Sciences, University of Illinois, 505 South Mathews Avenue, 61801, Urbana, Illinois, USA

    Clifford E. Dykstra

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© 1984 D. Reidel Publishing Company

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Werner, HJ., Reinsch, EA. (1984). Internally Contracted MCSCF-SCEP Calculations. In: Dykstra, C.E. (eds) Advanced Theories and Computational Approaches to the Electronic Structure of Molecules. NATO ASI Series, vol 133. Springer, Dordrecht. https://doi.org/10.1007/978-94-009-6451-8_6

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  • DOI: https://doi.org/10.1007/978-94-009-6451-8_6

  • Publisher Name: Springer, Dordrecht

  • Print ISBN: 978-94-009-6453-2

  • Online ISBN: 978-94-009-6451-8

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