CLUSTER-EXPANSION OF THE WAVEFUNCTION - COMPARISON WITH FULL CI RESULTS

被引：18

作者：

HIRAO, K ^{[1
]}

HATANO, Y ^{[1
]}

机构：

[1] NAGOYA UNIV,NAGOYA UNIV COMPUTAT CTR,NAGOYA,AICHI 464,JAPAN

来源：

CHEMICAL PHYSICS LETTERS | 1983年 / 100卷 / 06期

关键词：

D O I：

10.1016/0009-2614(83)87420-X

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

引用

页码：519 / 522

页数：4

共 10 条

[1] FULL CI CALCULATIONS ON BH, H2O, NH3 AND HF [J].

HARRISON, RJ ;

HANDY, NC .

CHEMICAL PHYSICS LETTERS, 1983, 95 (4-5) :386-391

[2] CLUSTER-EXPANSION OF THE WAVEFUNCTION - SYMMETRY-ADAPTED-CLUSTER (SAC) THEORY FOR EXCITED-STATES [J].

HIRAO, K ;

NAKATSUJI, H .

CHEMICAL PHYSICS LETTERS, 1981, 79 (02) :292-298

[3]

HIRAO K, UNPUB J CHEM PHYS

[4] SCF AND LOCALIZED ORBITALS IN ETHYLENE - MBPT CC RESULTS AND COMPARISON WITH ONE-MILLION CONFIGURATION CI [J].

LAIDIG, WD ;

PURVIS, GD ;

BARTLETT, RJ .

CHEMICAL PHYSICS LETTERS, 1983, 97 (02) :209-214

[5] CLUSTER EXPANSION OF WAVEFUNCTION - PSEUDO-ORBITAL THEORY BASED ON SAC EXPANSION AND ITS APPLICATION TO SPIN-DENSITY OF OPEN-SHELL SYSTEMS [J].

NAKATSUJI, H ;

HIRAO, K .

JOURNAL OF CHEMICAL PHYSICS, 1978, 68 (09) :4279-4291

[6]

NAKATSUJI H, 1978, CHEM PHYS LETT, V59, P362, DOI 10.1016/0009-2614(78)89113-1

[7] CLUSTER EXPANSION OF THE WAVEFUNCTION - ELECTRON CORRELATIONS IN GROUND AND EXCITED-STATES BY SAC (SYMMETRY-ADAPTED-CLUSTER) AND SAC CI THEORIES [J].

NAKATSUJI, H .

CHEMICAL PHYSICS LETTERS, 1979, 67 (2-3) :329-333

[8] CLUSTER EXPANSION OF THE WAVEFUNCTION - CALCULATION OF ELECTRON CORRELATIONS IN GROUND AND EXCITED-STATES BY SAC AND SAC CI THEORIES [J].

NAKATSUJI, H .

CHEMICAL PHYSICS LETTERS, 1979, 67 (2-3) :334-342

[9] CLUSTER EXPANSION OF WAVEFUNCTION - SYMMETRY-ADAPTED-CLUSTER EXPANSION, ITS VARIATIONAL DETERMINATION, AND EXTENSION OF OPEN-SHELL ORBITAL THEORY [J].

NAKATSUJI, H ;

HIRAO, K .

JOURNAL OF CHEMICAL PHYSICS, 1978, 68 (05) :2053-2065

[10] THE SHAPE-DRIVEN GRAPHICAL UNITARY-GROUP APPROACH TO THE ELECTRON CORRELATION-PROBLEM - APPLICATION TO THE ETHYLENE MOLECULE [J].

SAXE, P ;

FOX, DJ ;

SCHAEFER, HF ;

HANDY, NC .

JOURNAL OF CHEMICAL PHYSICS, 1982, 77 (11) :5584-5592

← 1 →