MCSCF reference quasidegenerate perturbation theory with Epstein-Nesbet partitioning

Haruyuki Nakano

doi:10.1016/0009-2614(93)89016-B

MCSCF reference quasidegenerate perturbation theory with Epstein-Nesbet partitioning

Haruyuki Nakano

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

276 Citations (Scopus)

Abstract

A quasidegenerate perturbation theory (QDPT) with Epstein-Nesbet partitioning based on MCSCF reference functions is presented. The formulas for CSF-based matrix operations are derived. They are applied to the systems BeH₂ and CO, and compared with other methods. The potential energy curves agree well with those of the full-CI or MR-CI methods.

Original language	English
Pages (from-to)	372-378
Number of pages	7
Journal	Chemical Physics Letters
Volume	207
Issue number	4-6
DOIs	https://doi.org/10.1016/0009-2614(93)89016-B
Publication status	Published - May 28 1993
Externally published	Yes

All Science Journal Classification (ASJC) codes

Physics and Astronomy(all)
Physical and Theoretical Chemistry

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10.1016/0009-2614(93)89016-B

Cite this

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title = "MCSCF reference quasidegenerate perturbation theory with Epstein-Nesbet partitioning",

abstract = "A quasidegenerate perturbation theory (QDPT) with Epstein-Nesbet partitioning based on MCSCF reference functions is presented. The formulas for CSF-based matrix operations are derived. They are applied to the systems BeH2 and CO, and compared with other methods. The potential energy curves agree well with those of the full-CI or MR-CI methods.",

author = "Haruyuki Nakano",

year = "1993",

month = may,

day = "28",

doi = "10.1016/0009-2614(93)89016-B",

language = "English",

volume = "207",

pages = "372--378",

journal = "Chemical Physics Letters",

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publisher = "Elsevier",

number = "4-6",

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T1 - MCSCF reference quasidegenerate perturbation theory with Epstein-Nesbet partitioning

AU - Nakano, Haruyuki

PY - 1993/5/28

Y1 - 1993/5/28

N2 - A quasidegenerate perturbation theory (QDPT) with Epstein-Nesbet partitioning based on MCSCF reference functions is presented. The formulas for CSF-based matrix operations are derived. They are applied to the systems BeH2 and CO, and compared with other methods. The potential energy curves agree well with those of the full-CI or MR-CI methods.

AB - A quasidegenerate perturbation theory (QDPT) with Epstein-Nesbet partitioning based on MCSCF reference functions is presented. The formulas for CSF-based matrix operations are derived. They are applied to the systems BeH2 and CO, and compared with other methods. The potential energy curves agree well with those of the full-CI or MR-CI methods.

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U2 - 10.1016/0009-2614(93)89016-B

DO - 10.1016/0009-2614(93)89016-B

M3 - Article

AN - SCOPUS:24444441064

SN - 0009-2614

VL - 207

SP - 372

EP - 378

JO - Chemical Physics Letters

JF - Chemical Physics Letters

IS - 4-6

ER -

MCSCF reference quasidegenerate perturbation theory with Epstein-Nesbet partitioning

Abstract

All Science Journal Classification (ASJC) codes

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