2ND-ORDER COUPLED PERTURBED HARTREE-FOCK EQUATIONS FOR CLOSED-SHELL AND OPEN-SHELL SELF-CONSISTENT-FIELD WAVE-FUNCTIONS

被引：31

作者：

OSAMURA, Y ^{[1
]}

YAMAGUCHI, Y ^{[1
]}

SCHAEFER, HF ^{[1
]}

机构：

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

来源：

CHEMICAL PHYSICS | 1986年 / 103卷 / 2-3期

关键词：

D O I：

10.1016/0301-0104(86)80023-4

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：227 / 242

页数：16

共 33 条

[1] DIPOLE-MOMENT DERIVATIVES OF H2O AND H2S [J].

AMOS, RD .

CHEMICAL PHYSICS LETTERS, 1984, 108 (02) :185-190

[2] SELF-CONSISTENT PERTURBATION-THEORY GENERALIZATION FOR PERTURBATION-DEPENDENT NON-ORTHOGONAL BASIS SET [J].

DODDS, JL ;

MCWEENY, R ;

SADLEJ, AJ .

MOLECULAR PHYSICS, 1977, 34 (06) :1779-1791

[3]

DODDS JL, 1977, MOL PHYS, V33, P611, DOI 10.1080/00268977700100561

[4] ENERGY DERIVATIVES FOR CONFIGURATION-INTERACTION WAVE-FUNCTIONS [J].

DUPUIS, M .

JOURNAL OF CHEMICAL PHYSICS, 1981, 74 (10) :5758-5765

[5] DERIVATIVE HARTREE-FOCK THEORY TO ALL ORDERS [J].

DYKSTRA, CE ;

JASIEN, PG .

CHEMICAL PHYSICS LETTERS, 1984, 109 (04) :388-393

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

FOX, DJ ;

OSAMURA, Y ;

HOFFMANN, MR ;

GAW, JF ;

FITZGERALD, G ;

YAMAGUCHI, Y ;

SCHAEFER, HF .

CHEMICAL PHYSICS LETTERS, 1983, 102 (01) :17-19

[7]

FOX DJ, 1983, THESIS U CALIFORNIA

[8] ANALYTIC 3RD DERIVATIVES FOR SELF-CONSISTENT-FIELD WAVE-FUNCTIONS [J].

GAW, JF ;

YAMAGUCHI, Y ;

SCHAEFER, HF .

JOURNAL OF CHEMICAL PHYSICS, 1984, 81 (12) :6395-6396

[9] 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-&

[10]

GODDARD WA, 1977, MODERN THEORETICAL C, V3

← 1 2 3 4 →