On the use of connected moments expansion with coupled cluster reference

Jozef Noga, A. Szabados, P. Surján

Research output: Article

4 Citations (Scopus)

Abstract

We examine the possibility of introducing a new class of so called non-iterative corrections to coupled cluster energies, based on the connected moments expansion (CMX). Approximate Coupled Cluster (CC) wave functions are used as reference states and then the "improved energies" can be formally obtained either by CMX in terms of the moments of CC similarity transformed Hamiltonian, or in CMX of the usual Hamiltonian. Numerical results are given for some model systems that show the superiority of the latter approach.

Original languageEnglish
Pages (from-to)508-521
Number of pages14
JournalInternational Journal of Molecular Sciences
Volume3
Issue number5
Publication statusPublished - máj. 2002

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Hamiltonians
moments
expansion
Wave functions
wave functions
energy

ASJC Scopus subject areas

  • Chemistry(all)
  • Molecular Biology

Cite this

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title = "On the use of connected moments expansion with coupled cluster reference",
abstract = "We examine the possibility of introducing a new class of so called non-iterative corrections to coupled cluster energies, based on the connected moments expansion (CMX). Approximate Coupled Cluster (CC) wave functions are used as reference states and then the {"}improved energies{"} can be formally obtained either by CMX in terms of the moments of CC similarity transformed Hamiltonian, or in CMX of the usual Hamiltonian. Numerical results are given for some model systems that show the superiority of the latter approach.",
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AU - Noga, Jozef

AU - Szabados, A.

AU - Surján, P.

PY - 2002/5

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N2 - We examine the possibility of introducing a new class of so called non-iterative corrections to coupled cluster energies, based on the connected moments expansion (CMX). Approximate Coupled Cluster (CC) wave functions are used as reference states and then the "improved energies" can be formally obtained either by CMX in terms of the moments of CC similarity transformed Hamiltonian, or in CMX of the usual Hamiltonian. Numerical results are given for some model systems that show the superiority of the latter approach.

AB - We examine the possibility of introducing a new class of so called non-iterative corrections to coupled cluster energies, based on the connected moments expansion (CMX). Approximate Coupled Cluster (CC) wave functions are used as reference states and then the "improved energies" can be formally obtained either by CMX in terms of the moments of CC similarity transformed Hamiltonian, or in CMX of the usual Hamiltonian. Numerical results are given for some model systems that show the superiority of the latter approach.

KW - Connected moments expansion

KW - Coupled cluster theory

KW - Electron correlation

KW - Non-iterative corrections

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