MOLECULAR-PROPERTIES FROM PERTURBATION-THEORY - A UNIFIED TREATMENT OF ENERGY DERIVATIVES

被引：55

作者：

ALMLOF, J ^{[1
]}

TAYLOR, PR ^{[1
]}

机构：

[1] CSIRO,DIV CHEM PHYS,CLAYTON,VIC 3168,AUSTRALIA

来源：

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY | 1985年 / 27卷 / 06期

关键词：

D O I：

10.1002/qua.560270610

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：743 / 768

页数：26

共 45 条

[31] CALCULATION OF ONE-ELECTRON PROPERTIES USING LIMITED CONFIGURATION-INTERACTION TECHNIQUES [J].

RAGHAVACHARI, K ;

POPLE, JA .

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 1981, 20 (05) :1067-1071

[32] A COMPLETE ACTIVE SPACE SCF METHOD (CASSCF) USING A DENSITY-MATRIX FORMULATED SUPER-CI APPROACH [J].

ROOS, BO ;

TAYLOR, PR ;

SIEGBAHN, PEM .

CHEMICAL PHYSICS, 1980, 48 (02) :157-173

[33]

ROOS BO, 1977, METHODS MOL ELECTRON

[34] ANALYTIC 2ND DERIVATIVES IN RESTRICTED HARTREE-FOCK THEORY - A METHOD FOR HIGH-SPIN OPEN-SHELL MOLECULAR WAVE-FUNCTIONS [J].

SAXE, P ;

YAMAGUCHI, Y ;

SCHAEFER, HF .

JOURNAL OF CHEMICAL PHYSICS, 1982, 77 (11) :5647-5654

[35]

SHAVITT I, 1977, METHODS MOL ELECTRON

[36] MULTIPLE SUBSTITUTION EFFECTS IN CONFIGURATION INTERACTION CALCULATIONS [J].

SIEGBAHN, EM .

CHEMICAL PHYSICS LETTERS, 1978, 55 (02) :386-394

[37] THE COMPLETE ACTIVE SPACE SCF (CASSCF) METHOD IN A NEWTON-RAPHSON FORMULATION WITH APPLICATION TO THE HNO MOLECULE [J].

SIEGBAHN, PEM ;

ALMLOF, J ;

HEIBERG, A ;

ROOS, BO .

JOURNAL OF CHEMICAL PHYSICS, 1981, 74 (04) :2384-2396

[38] HIGHER MOLECULAR-DEFORMATION DERIVATIVES OF THE CONFIGURATION-INTERACTION ENERGY [J].

SIMONS, J ;

JORGENSEN, P ;

HELGAKER, TU .

CHEMICAL PHYSICS, 1984, 86 (03) :413-432

[39] 1ST AND 2ND ANHARMONICITIES OF THE MCSCF ENERGY [J].

SIMONS, J ;

JORGENSEN, P .

JOURNAL OF CHEMICAL PHYSICS, 1983, 79 (07) :3599-3600

[40] PERTURBED HARTREE-FOCK CALCULATIONS .1. MAGNETIC SUSCEPTIBILITY AND SHIELDING IN LIH MOLECULE [J].

STEVENS, RM ;

LIPSCOMB, WN ;

PITZER, RM .

JOURNAL OF CHEMICAL PHYSICS, 1963, 38 (02) :550-&

← 1 2 3 4 5 →