A parallel vectorized implementation of triple excitations in CCSD(T): application to the binding energies of the AlH3, AlH2F, AlHF2 and AlF3 dimers

Alistair P. Rendell; Timothy J. Lee; Andrew Komornicki

doi:10.1016/0009-2614(91)87003-T

A parallel vectorized implementation of triple excitations in CCSD(T): application to the binding energies of the AlH₃, AlH₂F, AlHF₂ and AlF₃ dimers

Alistair P. Rendell, Timothy J. Lee, Andrew Komornicki

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84 Citations (Scopus)

Abstract

An efficient method for evaluating various non-iterative estimates of connected triple excitations in coupled-cluster theory is outlined and related to a similar expression occurring in Møller-Plesset perturbation theory. The method is highly vectorized and capable of utilizing multiple processors on a shared-memory machine, leading to computational rates in excess of one billion floating-point operations per second on four processors of a CRAY Y-MP. Using the new procedure, the binding energies of the D_2h diborane-type dimers of AlH₃, AlH₂F, AlHF₂ and AlF₃ have been determined to be 32, 40, 20 and 47 kcal/mol, respectively. For Al₂F₆, the correlation procedure includes 232 molecular orbitals and over 1.5 × 10⁶ single and double coupled-cluster amplitudes, effectively accounting for over 2 × 10⁹ connected triple excitations.

Original language	English
Pages (from-to)	462-470
Number of pages	9
Journal	Chemical Physics Letters
Volume	178
Issue number	5-6
DOIs	https://doi.org/10.1016/0009-2614(91)87003-T
Publication status	Published - 5 Apr 1991
Externally published	Yes

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title = "A parallel vectorized implementation of triple excitations in CCSD(T): application to the binding energies of the AlH3, AlH2F, AlHF2 and AlF3 dimers",

abstract = "An efficient method for evaluating various non-iterative estimates of connected triple excitations in coupled-cluster theory is outlined and related to a similar expression occurring in M{\o}ller-Plesset perturbation theory. The method is highly vectorized and capable of utilizing multiple processors on a shared-memory machine, leading to computational rates in excess of one billion floating-point operations per second on four processors of a CRAY Y-MP. Using the new procedure, the binding energies of the D2h diborane-type dimers of AlH3, AlH2F, AlHF2 and AlF3 have been determined to be 32, 40, 20 and 47 kcal/mol, respectively. For Al2F6, the correlation procedure includes 232 molecular orbitals and over 1.5 × 106 single and double coupled-cluster amplitudes, effectively accounting for over 2 × 109 connected triple excitations.",

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T1 - A parallel vectorized implementation of triple excitations in CCSD(T)

T2 - application to the binding energies of the AlH3, AlH2F, AlHF2 and AlF3 dimers

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AU - Lee, Timothy J.

AU - Komornicki, Andrew

PY - 1991/4/5

Y1 - 1991/4/5

N2 - An efficient method for evaluating various non-iterative estimates of connected triple excitations in coupled-cluster theory is outlined and related to a similar expression occurring in Møller-Plesset perturbation theory. The method is highly vectorized and capable of utilizing multiple processors on a shared-memory machine, leading to computational rates in excess of one billion floating-point operations per second on four processors of a CRAY Y-MP. Using the new procedure, the binding energies of the D2h diborane-type dimers of AlH3, AlH2F, AlHF2 and AlF3 have been determined to be 32, 40, 20 and 47 kcal/mol, respectively. For Al2F6, the correlation procedure includes 232 molecular orbitals and over 1.5 × 106 single and double coupled-cluster amplitudes, effectively accounting for over 2 × 109 connected triple excitations.

AB - An efficient method for evaluating various non-iterative estimates of connected triple excitations in coupled-cluster theory is outlined and related to a similar expression occurring in Møller-Plesset perturbation theory. The method is highly vectorized and capable of utilizing multiple processors on a shared-memory machine, leading to computational rates in excess of one billion floating-point operations per second on four processors of a CRAY Y-MP. Using the new procedure, the binding energies of the D2h diborane-type dimers of AlH3, AlH2F, AlHF2 and AlF3 have been determined to be 32, 40, 20 and 47 kcal/mol, respectively. For Al2F6, the correlation procedure includes 232 molecular orbitals and over 1.5 × 106 single and double coupled-cluster amplitudes, effectively accounting for over 2 × 109 connected triple excitations.

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A parallel vectorized implementation of triple excitations in CCSD(T): application to the binding energies of the AlH₃, AlH₂F, AlHF₂ and AlF₃ dimers

Abstract

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