GENERALIZATION OF ANALYTIC ENERGY DERIVATIVES FOR CONFIGURATION-INTERACTION WAVE-FUNCTIONS

被引：14

作者：

OSAMURA, Y ^{[1
]}

YAMAGUCHI, Y ^{[1
]}

SCHAEFER, HF ^{[1
]}

机构：

[1] UNIV CALIF BERKELEY,DEPT CHEM,BERKELEY,CA 94720

来源：

THEORETICA CHIMICA ACTA | 1987年 / 72卷 / 02期

关键词：

D O I：

10.1007/BF00528133

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：71 / 91

页数：21

共 50 条

[1] ENERGY DERIVATIVES FOR CONFIGURATION-INTERACTION WAVE-FUNCTIONS
DUPUIS, M
[J]. JOURNAL OF CHEMICAL PHYSICS, 1981, 74 (10): : 5758 - 5765
[2] ANALYTIC-EXPRESSION OF THE 2ND DERIVATIVES OF ELECTRONIC-ENERGY FOR FULL CONFIGURATION-INTERACTION WAVE-FUNCTIONS
OSAMURA, Y
[J]. THEORETICA CHIMICA ACTA, 1989, 76 (02): : 113 - 124
[3] DEPENDENCE OF VALENCY ON GEOMETRY FOR CONFIGURATION-INTERACTION WAVE-FUNCTIONS
SIDDARTH, P
GOPINATHAN, MS
[J]. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 1990, 37 (05) : 685 - 699
[4] ANALYTIC CONFIGURATION-INTERACTION (CL) GRADIENT TECHNIQUES FOR POTENTIAL-ENERGY HYPERSURFACES - A METHOD FOR OPENSHELL MOLECULAR WAVE-FUNCTIONS
OSAMURA, Y
YAMAGUCHI, Y
SCHAEFER, HF
[J]. JOURNAL OF CHEMICAL PHYSICS, 1981, 75 (06): : 2919 - 2922
[5] LOCAL SPACE APPROXIMATION FOR CONFIGURATION-INTERACTION AND COUPLED CLUSTER WAVE-FUNCTIONS
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DYKSTRA, CE
[J]. JOURNAL OF CHEMICAL PHYSICS, 1986, 85 (05): : 2791 - 2796
[6] NON-ORTHOGONAL ORBITALS IN MCHF OR CONFIGURATION-INTERACTION WAVE-FUNCTIONS
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FISCHER, CF
GODEFROID, MR
[J]. COMPUTER PHYSICS COMMUNICATIONS, 1988, 51 (03) : 285 - 293
[7] ON THE EVALUATION OF ANALYTIC ENERGY DERIVATIVES FOR CORRELATED WAVE-FUNCTIONS
HANDY, NC
SCHAEFER, HF
[J]. JOURNAL OF CHEMICAL PHYSICS, 1984, 81 (11): : 5031 - 5033
[8] NATURAL ORBITALS FROM SINGLE AND DOUBLE EXCITATION CONFIGURATION-INTERACTION WAVE-FUNCTIONS - THEIR USE IN 2ND-ORDER CONFIGURATION-INTERACTION AND WAVE-FUNCTIONS INCORPORATING LIMITED TRIPLE AND QUADRUPLE EXCITATIONS
GREV, RS
SCHAEFER, HF
[J]. JOURNAL OF CHEMICAL PHYSICS, 1992, 96 (09): : 6850 - 6856
[9] THE ANALYTIC EVALUATION OF ENERGY 1ST DERIVATIVES FOR 2-CONFIGURATION SELF-CONSISTENT-FIELD CONFIGURATION-INTERACTION (TCSCF-CL) WAVE-FUNCTIONS - APPLICATION TO OZONE AND ETHYLENE
LEE, TJ
ALLEN, WD
SCHAEFER, HF
[J]. JOURNAL OF CHEMICAL PHYSICS, 1987, 87 (12): : 7062 - 7075
[10] EXPLICITLY CORRELATED CONFIGURATION-INTERACTION WAVE-FUNCTIONS FOR THE HE ATOM USING CORRELATED GAUSSIANS
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BANDARAGE, G
[J]. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 1981, 20 (04) : 781 - 783

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