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Fock-space coupled-cluster method

A study of the electronic spectra of model π-electron systems

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Summary

A generalization of the single-reference coupled-cluster method, employing the algebraic properties of the fermionic Fock space, is presented. This Fock-space coupled-cluster (FSCC) method is capable of providing not only the ground-state energy of anN-electron system, but also an important fraction of system's excitation spectrum, including ionization potentials, electron affinities, and excitation energies corresponding toN-electron singlet and triplet states. The FSCC method is applied to study the electronic spectra corresponding to the Pariser-Parr-Pople model of butadiene, hexatriene, and benzene, with the full configuration-interaction results taken as the reference. The problem of intruder states is discussed.

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Authors and Affiliations

  1. Quantum Theory Project, University of Florida, 32611, Gainesville, FL, USA

    Maria Barysz, Hendrik J. Monkhorst & Leszek Z. Stolarczyk

  2. Department of Chemistry, Silesian University, Szkolna 9, 40-006, Katowice, Poland

    Maria Barysz

  3. Department of Chemistry, University of Warsaw, Pasteura 1, 02-093, Warsaw, Poland

    Leszek Z. Stolarczyk

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  1. Maria Barysz
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  2. Hendrik J. Monkhorst
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Barysz, M., Monkhorst, H.J. & Stolarczyk, L.Z. Fock-space coupled-cluster method. Theoret. Chim. Acta 80, 483–507 (1991). https://doi.org/10.1007/BF01119667

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