Second-order quasi-degenerate perturbation theory with quasi-complete active space self-consistent field reference functions

Haruyuki Nakano; Junji Nakatani; Kimihiko Hirao

doi:10.1063/1.1332992

Second-order quasi-degenerate perturbation theory with quasi-complete active space self-consistent field reference functions

Haruyuki Nakano, Junji Nakatani, Kimihiko Hirao

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

58 Citations (Scopus)

Abstract

Based on quasi complete active space self-consistent field (QCAS-SCF) reference functions, a quasi-degenerate perturbation theory (QDPT) was presented. Using a diagrammatic approach, a computational scheme to second-order was described. Second-order effective Hamiltonian consisted of the contribution from external excitation which involved core/or/and virtual orbitals, and internal excitations, which involved only active orbitals.

Original language	English
Pages (from-to)	1133-1141
Number of pages	9
Journal	Journal of Chemical Physics
Volume	114
Issue number	3
DOIs	https://doi.org/10.1063/1.1332992
Publication status	Published - Jan 2001
Externally published	Yes

All Science Journal Classification (ASJC) codes

Physics and Astronomy(all)
Physical and Theoretical Chemistry

Access to Document

10.1063/1.1332992

Cite this

@article{1470509c78ff4bdaa52d70a941638328,

title = "Second-order quasi-degenerate perturbation theory with quasi-complete active space self-consistent field reference functions",

abstract = "Based on quasi complete active space self-consistent field (QCAS-SCF) reference functions, a quasi-degenerate perturbation theory (QDPT) was presented. Using a diagrammatic approach, a computational scheme to second-order was described. Second-order effective Hamiltonian consisted of the contribution from external excitation which involved core/or/and virtual orbitals, and internal excitations, which involved only active orbitals.",

author = "Haruyuki Nakano and Junji Nakatani and Kimihiko Hirao",

year = "2001",

month = jan,

doi = "10.1063/1.1332992",

language = "English",

volume = "114",

pages = "1133--1141",

journal = "Journal of Chemical Physics",

issn = "0021-9606",

publisher = "American Institute of Physics Publising LLC",

number = "3",

}

TY - JOUR

T1 - Second-order quasi-degenerate perturbation theory with quasi-complete active space self-consistent field reference functions

AU - Nakano, Haruyuki

AU - Nakatani, Junji

AU - Hirao, Kimihiko

PY - 2001/1

Y1 - 2001/1

N2 - Based on quasi complete active space self-consistent field (QCAS-SCF) reference functions, a quasi-degenerate perturbation theory (QDPT) was presented. Using a diagrammatic approach, a computational scheme to second-order was described. Second-order effective Hamiltonian consisted of the contribution from external excitation which involved core/or/and virtual orbitals, and internal excitations, which involved only active orbitals.

AB - Based on quasi complete active space self-consistent field (QCAS-SCF) reference functions, a quasi-degenerate perturbation theory (QDPT) was presented. Using a diagrammatic approach, a computational scheme to second-order was described. Second-order effective Hamiltonian consisted of the contribution from external excitation which involved core/or/and virtual orbitals, and internal excitations, which involved only active orbitals.

UR - http://www.scopus.com/inward/record.url?scp=0035121120&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=0035121120&partnerID=8YFLogxK

U2 - 10.1063/1.1332992

DO - 10.1063/1.1332992

M3 - Article

AN - SCOPUS:0035121120

SN - 0021-9606

VL - 114

SP - 1133

EP - 1141

JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

IS - 3

ER -

Second-order quasi-degenerate perturbation theory with quasi-complete active space self-consistent field reference functions

Abstract

All Science Journal Classification (ASJC) codes

Access to Document

Other files and links

Fingerprint

Cite this