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Spin-Adapted Multi-Reference Coupled Cluster Formalism Including Non-Linear Terms and its Application to the H4 Model System

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Many-Body Methods in Quantum Chemistry

Part of the book series: Lecture Notes in Chemistry ((LNC,volume 52))

Abstract

Recently developed explicit form of a spin-adapted multi-reference linear coupled cluster (MRCC) formalism for the two-dimensional model space involving closed-shell-type configurations [B. Jeziorski and J. Paldus, J. Chem. Phys. 88, 5673 (1988)] has been extended by including quadratic terms in both the direct and the coupling part of the MRCC equations. The formalism has been applied to the H4 model system studied earlier by Jankowski and Paldus [Intern. J. Quantum Chem. 18, 1243 (1980)]. In the quasidegenerate region, where the single reference LCCSD approximation breaks down, the two-reference LCCSD method performs very well providing good results for both states. However, in the non-degenerate region, the linear multireference approach is plagued with intruder state problems, since the second reference state interacts strongly with other excited configurations. The inclusion of the quadratic terms in the MRCC equations resolves the intruder state difficulty. We also find that the MRCC equations possess multiple solutions capable of describing not only the two lowest states but also various other pairs of states, as long as they contain a significant contribution from the reference configurations.

Killam Research Fellow 1987-9.

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Author information

Authors and Affiliations

  1. Department of Applied Mathematics, University of Waterloo, Waterloo, Ontario, N2L 3G1, Canada

    J. Paldus & B. Jeziorski

  2. Department of Chemistry and Guelph-Waterloo Center for Graduate Work in Chemistry, Waterloo Campus, University of Waterloo, Waterloo, Ontario, N2L 3G1, Canada

    J. Paldus & L. Pylypow

  3. Department of Chemistry, University of Warsaw, Pasteura 1, 02-083, Warsaw, Poland

    B. Jeziorski

Authors
  1. J. Paldus
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  2. L. Pylypow
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  3. B. Jeziorski
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Editor information

Editors and Affiliations

  1. School of Chemistry, Tel Aviv University, 69 978, Tel Aviv, Israel

    U. Kaldor

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© 1989 Springer-Verlag Berlin Heidelberg

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Paldus, J., Pylypow, L., Jeziorski, B. (1989). Spin-Adapted Multi-Reference Coupled Cluster Formalism Including Non-Linear Terms and its Application to the H4 Model System. In: Kaldor, U. (eds) Many-Body Methods in Quantum Chemistry. Lecture Notes in Chemistry, vol 52. Springer, Berlin, Heidelberg. https://doi.org/10.1007/978-3-642-93424-7_7

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  • DOI: https://doi.org/10.1007/978-3-642-93424-7_7

  • Publisher Name: Springer, Berlin, Heidelberg

  • Print ISBN: 978-3-540-51027-7

  • Online ISBN: 978-3-642-93424-7

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