ANALYTIC ENERGY 2ND DERIVATIVES FOR GENERAL CORRELATED WAVEFUNCTIONS, INCLUDING A SOLUTION OF THE 1ST-ORDER COUPLED-PERTURBED CONFIGURATION-INTERACTION EQUATIONS

被引：53

作者：

FOX, DJ

OSAMURA, Y

HOFFMANN, MR

GAW, JF

FITZGERALD, G

YAMAGUCHI, Y

SCHAEFER, HF

机构：

来源：

CHEMICAL PHYSICS LETTERS | 1983年 / 102卷 / 01期

关键词：

D O I：

10.1016/0009-2614(83)80648-4

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：17 / 19

页数：3

共 11 条

[1] ANALYTIC GRADIENTS FROM CORRELATED WAVE-FUNCTIONS VIA THE 2-PARTICLE DENSITY-MATRIX AND THE UNITARY GROUP-APPROACH [J].

BROOKS, BR ;

LAIDIG, WD ;

SAXE, P ;

GODDARD, JD ;

YAMAGUCHI, Y ;

SCHAEFER, HF .

JOURNAL OF CHEMICAL PHYSICS, 1980, 72 (08) :4652-4653

[2] ITERATIVE CALCULATION OF A FEW OF LOWEST EIGENVALUES AND CORRESPONDING EIGENVECTORS OF LARGE REAL-SYMMETRIC MATRICES [J].

DAVIDSON, ER .

JOURNAL OF COMPUTATIONAL PHYSICS, 1975, 17 (01) :87-94

[3] GAUSSIAN BASIS FUNCTIONS FOR USE IN MOLECULAR CALCULATIONS .1. CONTRACTION OF (9S5P) ATOMIC BASIS SETS FOR FIRST-ROW ATOMS [J].

DUNNING, TH .

JOURNAL OF CHEMICAL PHYSICS, 1970, 53 (07) :2823-+

[4]

Fox D. M., UNPUB

[5] FORCE CONSTANTS AND DIPOLE-MOMENT DERIVATIVES OF MOLECULES FROM PERTURBED HARTREE-FOCK CALCULATIONS .I. [J].

GERRATT, J ;

MILLS, IM .

JOURNAL OF CHEMICAL PHYSICS, 1968, 49 (04) :1719-&

[6] SELF-CONSISTENT MOLECULAR-ORBITAL METHODS .I. USE OF GAUSSIAN EXPANSIONS OF SLATER-TYPE ATOMIC ORBITALS [J].

HEHRE, WJ ;

STEWART, RF ;

POPLE, JA .

JOURNAL OF CHEMICAL PHYSICS, 1969, 51 (06) :2657-+

[7] GENERAL 2ND ORDER MCSCF THEORY - A DENSITY-MATRIX DIRECTED ALGORITHM [J].

LENGSFIELD, BH .

JOURNAL OF CHEMICAL PHYSICS, 1980, 73 (01) :382-390

[8] GENERALIZATION OF ANALYTIC CONFIGURATION-INTERACTION (CI) GRADIENT TECHNIQUES FOR POTENTIAL-ENERGY HYPERSURFACES, INCLUDING A SOLUTION TO THE COUPLED PERTURBED HARTREE-FOCK EQUATIONS FOR MULTICONFIGURATION SCF MOLECULAR WAVE-FUNCTIONS [J].

OSAMURA, Y ;

YAMAGUCHI, Y ;

SCHAEFER, HF .

JOURNAL OF CHEMICAL PHYSICS, 1982, 77 (01) :383-390

[9]

Pople J. A., 1979, International Journal of Quantum Chemistry, P225

[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

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