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Electronic Excited States in the State-Specific Multireference Coupled Cluster Theory with a Complete-Active-Space Reference

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Recent Progress in Coupled Cluster Methods

Part of the book series: Challenges and Advances in Computational Chemistry and Physics ((COCH,volume 11))

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Abstract

The multireference state specific coupled cluster theory with CAS reference (CASCCSD) is generalized for calculations of electronically excited states. Test calculations have demonstrated high effectivity of the approach in comparison with other approximate approaches and with the full configuration interaction method.

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Notes

  1. 1.

    sometimes also called the Tamm-Dankov approximation; TDA

  2. 2.

    In the expressionn o andn v are the numbers of the occupied and vacant orbitals, respectively.

  3. 3.

    for the\(^3\mathrm{A}_1\),\(^{1}\mathrm{A}_{2}\),\(^{3}\mathrm{A}_{2}\) states XCASCCSD is equivalent to X Sr CASCCSD while for the\(^1\mathrm{A}_1\) state XCASCCSD\( \equiv \)X f CASCCSD

  4. 4.

    Implemented in GAMESS

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Acknowledgements

This work was partially supported by NSF.

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Authors and Affiliations

  1. V. N. Karazin Kharkiv National University, Kharkiv, Ukraine

    Vladimir V. Ivanov & Dmitry I. Lyakh

  2. University of Arizona, Tucson, AZ, USA

    Ludwik Adamowicz

Authors
  1. Vladimir V. Ivanov
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  2. Dmitry I. Lyakh
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Correspondence to Vladimir V. Ivanov .

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Editors and Affiliations

  1. ASCR Praha J. Heyrovsky Inst. Physical Chemistry, Praha 8, Czech Republic

    Petr Cársky

  2. Dept. Applied Mathematics, University of Waterloo Fac. Mathematics, Waterloo, Ontario, Canada

    Josef Paldus

  3. ASCR Praha J. Heyrovsky Inst. Physical Chemistry, Praha 8, Czech Republic

    Jirí Pittner

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Ivanov, V.V., Lyakh, D.I., Adamowicz, L. (2010). Electronic Excited States in the State-Specific Multireference Coupled Cluster Theory with a Complete-Active-Space Reference. In: Cársky, P., Paldus, J., Pittner, J. (eds) Recent Progress in Coupled Cluster Methods. Challenges and Advances in Computational Chemistry and Physics, vol 11. Springer, Dordrecht. https://doi.org/10.1007/978-90-481-2885-3_9

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