ON THE EVALUATION OF ANALYTIC ENERGY DERIVATIVES FOR CORRELATED WAVE-FUNCTIONS

被引：821

作者：

HANDY, NC ^{[1
]}

SCHAEFER, HF ^{[1
]}

机构：

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

来源：

JOURNAL OF CHEMICAL PHYSICS | 1984年 / 81卷 / 11期

关键词：

D O I：

10.1063/1.447489

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：5031 / 5033

页数：3

共 38 条

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[2] DIRECT DETERMINATION OF PAIR NATURAL ORBITALS - NEW METHOD TO SOLVE MULTI-CONFIGURATION HARTREE-FOCK PROBLEM FOR 2-ELECTRON WAVE-FUNCTIONS
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[J]. THEORETICA CHIMICA ACTA, 1975, 36 (04): : 275 - 287
[3] ANALYTIC GRADIENTS FROM CORRELATED WAVE-FUNCTIONS VIA THE 2-PARTICLE DENSITY-MATRIX AND THE UNITARY GROUP-APPROACH
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[4] LOOP-DRIVEN GRAPHICAL UNITARY GROUP-APPROACH - POWERFUL METHOD FOR THE VARIATIONAL DESCRIPTION OF ELECTRON CORRELATION
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SCHAEFER, HF
[J]. PHYSICA SCRIPTA, 1980, 21 (3-4) : 312 - 322
[5] GRAPHICAL UNITARY GROUP-APPROACH TO THE ELECTRON CORRELATION PROBLEM - METHODS AND PRELIMINARY APPLICATIONS
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[J]. JOURNAL OF CHEMICAL PHYSICS, 1979, 70 (11) : 5092 - 5106
[6] APPLICABILITY OF MULTI-REFERENCE DOUBLE-EXCITATION CI (MRD-CI) METHOD TO CALCULATION OF ELECTRONIC WAVEFUNCTIONS AND COMPARISON WITH RELATED TECHNIQUES
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[J]. MOLECULAR PHYSICS, 1978, 35 (03) : 771 - 791
[7] ACCURATE DETERMINATION OF TOTAL ELECTRONIC-ENERGY OF BERYLLIUM GROUND-STATE
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[J]. PHYSICAL REVIEW A, 1976, 14 (06): : 1965 - 1978
[8] ANALYTICAL FORCE-CONSTANTS FOR MCSCF WAVE-FUNCTIONS
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[J]. JOURNAL OF CHEMICAL PHYSICS, 1983, 79 (02) : 1088 - 1089
[9] ITERATIVE CALCULATION OF A FEW OF LOWEST EIGENVALUES AND CORRESPONDING EIGENVECTORS OF LARGE REAL-SYMMETRIC MATRICES
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[J]. JOURNAL OF COMPUTATIONAL PHYSICS, 1975, 17 (01) : 87 - 94
[10] SCF-CI STUDIES OF CORRELATION EFFECTS ON HYDROGEN-BONDING AND ION HYDRATION - SYSTEMS - H2O,H+ . H2O, LI+ . H2O, F- . H2O, AND H2O . H2O
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[J]. THEORETICA CHIMICA ACTA, 1975, 36 (04): : 249 - 274

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