MOLECULAR SYMMETRY .4. THE COUPLED PERTURBED HARTREE-FOCK METHOD

被引：24

作者：

TAKADA, T

DUPUIS, M

KING, HF

机构：

[1] UNIV CALIF BERKELEY LAWRENCE BERKELEY LAB,NATL RESOURCE COMPUTAT CHEM,BERKELEY,CA 94720

[2] SUNY BUFFALO,DEPT CHEM,BUFFALO,NY 14214

来源：

JOURNAL OF COMPUTATIONAL CHEMISTRY | 1983年 / 4卷 / 02期

关键词：

D O I：

10.1002/jcc.540040214

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

引用

页码：234 / 240

页数：7

共 10 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] ENERGY DERIVATIVES FOR CONFIGURATION-INTERACTION WAVE-FUNCTIONS [J].

DUPUIS, M .

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

[3] MOLECULAR SYMMETRY AND CLOSED-SHELL SCF CALCULATIONS .1. [J].

DUPUIS, M ;

KING, HF .

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 1977, 11 (04) :613-625

[4] MOLECULAR SYMMETRY .2. GRADIENT OF ELECTRONIC-ENERGY WITH RESPECT TO NUCLEAR COORDINATES [J].

DUPUIS, M ;

KING, HF .

JOURNAL OF CHEMICAL PHYSICS, 1978, 68 (09) :3998-4004

[5] EVALUATION OF MOLECULAR INTEGRALS OVER GAUSSIAN BASIS FUNCTIONS [J].

DUPUIS, M ;

RYS, J ;

KING, HF .

JOURNAL OF CHEMICAL PHYSICS, 1976, 65 (01) :111-116

[6] 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-&

[7] DERIVATIVE STUDIES IN CONFIGURATION-INTERACTION THEORY [J].

KRISHNAN, R ;

SCHLEGEL, HB ;

POPLE, JA .

JOURNAL OF CHEMICAL PHYSICS, 1980, 72 (08) :4654-4655

[8] ANALYTIC CONFIGURATION-INTERACTION (CL) GRADIENT TECHNIQUES FOR POTENTIAL-ENERGY HYPERSURFACES - A METHOD FOR OPENSHELL MOLECULAR WAVE-FUNCTIONS [J].

OSAMURA, Y ;

YAMAGUCHI, Y ;

SCHAEFER, HF .

JOURNAL OF CHEMICAL PHYSICS, 1981, 75 (06) :2919-2922

[9]

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

[10] MOLECULAR SYMMETRY .3. 2ND DERIVATIVES OF ELECTRONIC-ENERGY WITH RESPECT TO NUCLEAR COORDINATES [J].

TAKADA, T ;

DUPUIS, M ;

KING, HF .

JOURNAL OF CHEMICAL PHYSICS, 1981, 75 (01) :332-336

← 1 →