Improved general scaling factors and systematic tests of the SAC method for estimating correlation energies of molecules

Ivan Rossi; Donald G. Truhlar

doi:10.1016/0009-2614(94)01514-V

Improved general scaling factors and systematic tests of the SAC method for estimating correlation energies of molecules

Ivan Rossi, Donald G. Truhlar

Chemistry (Twin Cities)

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Abstract

We test the scaling-all-correlation (SAC) method with Møller-Plesset second-order perturbation theory (MP2-SAC), the coupled-cluster approximation with double substitutions (CCD-SAC), and quadratic configuration interaction with singles and doubles (QCISD-SAC) with various choices of basis set. The CCD-SAC and QCISD-SAC methods lead to good accuracy with an average scaling factor and are recommended when affordable, and for practical work it is useful to note that the MP2-SAC method with a parabolic fit to the scaling factor outperforms the more expensive CCD-SAC and QCISD-SAC methods with the same basis and averaged scaling factors.

Original language	English (US)
Pages (from-to)	64-70
Number of pages	7
Journal	Chemical Physics Letters
Volume	234
Issue number	1-3
DOIs	https://doi.org/10.1016/0009-2614(94)01514-V
State	Published - Mar 3 1995

Bibliographical note

Funding Information:
The research leading to these results was partly funded from the European Community's Seventh Framework Programme (FP7/2007-2013) under grant agreement 213845 (the EMIME project http://www.emime.org).

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abstract = "We test the scaling-all-correlation (SAC) method with M{\o}ller-Plesset second-order perturbation theory (MP2-SAC), the coupled-cluster approximation with double substitutions (CCD-SAC), and quadratic configuration interaction with singles and doubles (QCISD-SAC) with various choices of basis set. The CCD-SAC and QCISD-SAC methods lead to good accuracy with an average scaling factor and are recommended when affordable, and for practical work it is useful to note that the MP2-SAC method with a parabolic fit to the scaling factor outperforms the more expensive CCD-SAC and QCISD-SAC methods with the same basis and averaged scaling factors.",

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AU - Truhlar, Donald G.

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N2 - We test the scaling-all-correlation (SAC) method with Møller-Plesset second-order perturbation theory (MP2-SAC), the coupled-cluster approximation with double substitutions (CCD-SAC), and quadratic configuration interaction with singles and doubles (QCISD-SAC) with various choices of basis set. The CCD-SAC and QCISD-SAC methods lead to good accuracy with an average scaling factor and are recommended when affordable, and for practical work it is useful to note that the MP2-SAC method with a parabolic fit to the scaling factor outperforms the more expensive CCD-SAC and QCISD-SAC methods with the same basis and averaged scaling factors.

AB - We test the scaling-all-correlation (SAC) method with Møller-Plesset second-order perturbation theory (MP2-SAC), the coupled-cluster approximation with double substitutions (CCD-SAC), and quadratic configuration interaction with singles and doubles (QCISD-SAC) with various choices of basis set. The CCD-SAC and QCISD-SAC methods lead to good accuracy with an average scaling factor and are recommended when affordable, and for practical work it is useful to note that the MP2-SAC method with a parabolic fit to the scaling factor outperforms the more expensive CCD-SAC and QCISD-SAC methods with the same basis and averaged scaling factors.

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Improved general scaling factors and systematic tests of the SAC method for estimating correlation energies of molecules

Abstract

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