Degeneracy-corrected perturbation theory for electronic structure calculations

Xavier Assfeld; Jan E. Almlöf; Donald G. Truhlar

doi:10.1016/0009-2614(95)00650-S

Degeneracy-corrected perturbation theory for electronic structure calculations

Xavier Assfeld
, Jan E. Almlöf
, Donald G. Truhlar

Chemistry (Twin Cities)

Research output: Contribution to journal › Article › peer-review

46 Scopus citations

Abstract

The second-order perturbative treatment of molecular electronic energies is modified in a way that takes account of near-degeneracy effects. The resulting formalism (DCPT2) is just as easy to apply as the popular second-order Moller-Plesset theory (also called second-order many-body perturbation theory) but is more accurate because it is less sensitive to near-degeneracy effects. Illustrative calculations are reported for a series of small molecules, showing significant improvement for cases with lone pairs on vicinal atoms.

Original language	English (US)
Pages (from-to)	438-444
Number of pages	7
Journal	Chemical Physics Letters
Volume	241
Issue number	4
DOIs	https://doi.org/10.1016/0009-2614(95)00650-S
State	Published - Jul 28 1995

Bibliographical note

Funding Information:
The authors are grateful to Ivan Rossi for providing some of the coupled-cluster calculations used for comparison and to Christopher J. Cramer for discussions. This work was supported in part by the National Science Foundation under grant No. CHE94-23927.

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title = "Degeneracy-corrected perturbation theory for electronic structure calculations",

abstract = "The second-order perturbative treatment of molecular electronic energies is modified in a way that takes account of near-degeneracy effects. The resulting formalism (DCPT2) is just as easy to apply as the popular second-order Moller-Plesset theory (also called second-order many-body perturbation theory) but is more accurate because it is less sensitive to near-degeneracy effects. Illustrative calculations are reported for a series of small molecules, showing significant improvement for cases with lone pairs on vicinal atoms.",

author = "Xavier Assfeld and Alml{\"o}f, \{Jan E.\} and Truhlar, \{Donald G.\}",

note = "Funding Information: The authors are grateful to Ivan Rossi for providing some of the coupled-cluster calculations used for comparison and to Christopher J. Cramer for discussions. This work was supported in part by the National Science Foundation under grant No. CHE94-23927.",

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AU - Assfeld, Xavier

AU - Almlöf, Jan E.

AU - Truhlar, Donald G.

N1 - Funding Information: The authors are grateful to Ivan Rossi for providing some of the coupled-cluster calculations used for comparison and to Christopher J. Cramer for discussions. This work was supported in part by the National Science Foundation under grant No. CHE94-23927.

PY - 1995/7/28

Y1 - 1995/7/28

N2 - The second-order perturbative treatment of molecular electronic energies is modified in a way that takes account of near-degeneracy effects. The resulting formalism (DCPT2) is just as easy to apply as the popular second-order Moller-Plesset theory (also called second-order many-body perturbation theory) but is more accurate because it is less sensitive to near-degeneracy effects. Illustrative calculations are reported for a series of small molecules, showing significant improvement for cases with lone pairs on vicinal atoms.

AB - The second-order perturbative treatment of molecular electronic energies is modified in a way that takes account of near-degeneracy effects. The resulting formalism (DCPT2) is just as easy to apply as the popular second-order Moller-Plesset theory (also called second-order many-body perturbation theory) but is more accurate because it is less sensitive to near-degeneracy effects. Illustrative calculations are reported for a series of small molecules, showing significant improvement for cases with lone pairs on vicinal atoms.

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DO - 10.1016/0009-2614(95)00650-S

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JO - Chemical Physics Letters

JF - Chemical Physics Letters

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ER -

Degeneracy-corrected perturbation theory for electronic structure calculations

Abstract

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