On the performance of diagrammatic complete active space perturbation theory

Yoong Kee Choe; James P. Finley; Haruyuki Nakano; Kimihiko Hirao

doi:10.1063/1.1316044

On the performance of diagrammatic complete active space perturbation theory

Yoong Kee Choe, James P. Finley, Haruyuki Nakano, Kimihiko Hirao

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

6 Citations (Scopus)

Abstract

The accuracy of the second-order diagrammatic complete active space perturbation was analyzed for the excited states of C₂, H₂O, CO and formamide. The study also probed the differences of the system with the ab initio and full configuration interaction (FCI) techniques along with the relative excitation energies.

Original language	English
Pages (from-to)	7773-7778
Number of pages	6
Journal	Journal of Chemical Physics
Volume	113
Issue number	18
DOIs	https://doi.org/10.1063/1.1316044
Publication status	Published - Nov 8 2000
Externally published	Yes

All Science Journal Classification (ASJC) codes

Physics and Astronomy(all)
Physical and Theoretical Chemistry

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10.1063/1.1316044

Cite this

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title = "On the performance of diagrammatic complete active space perturbation theory",

abstract = "The accuracy of the second-order diagrammatic complete active space perturbation was analyzed for the excited states of C2, H2O, CO and formamide. The study also probed the differences of the system with the ab initio and full configuration interaction (FCI) techniques along with the relative excitation energies.",

author = "Choe, {Yoong Kee} and Finley, {James P.} and Haruyuki Nakano and Kimihiko Hirao",

year = "2000",

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AU - Choe, Yoong Kee

AU - Finley, James P.

AU - Nakano, Haruyuki

AU - Hirao, Kimihiko

PY - 2000/11/8

Y1 - 2000/11/8

N2 - The accuracy of the second-order diagrammatic complete active space perturbation was analyzed for the excited states of C2, H2O, CO and formamide. The study also probed the differences of the system with the ab initio and full configuration interaction (FCI) techniques along with the relative excitation energies.

AB - The accuracy of the second-order diagrammatic complete active space perturbation was analyzed for the excited states of C2, H2O, CO and formamide. The study also probed the differences of the system with the ab initio and full configuration interaction (FCI) techniques along with the relative excitation energies.

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M3 - Article

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EP - 7778

JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

IS - 18

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On the performance of diagrammatic complete active space perturbation theory

Abstract

All Science Journal Classification (ASJC) codes

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