THE CASSCF STATE INTERACTION METHOD

被引：860

作者：

MALMQVIST, PA

ROOS, BO

机构：

来源：

CHEMICAL PHYSICS LETTERS | 1989年 / 155卷 / 02期

关键词：

D O I：

10.1016/0009-2614(89)85347-3

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：189 / 194

页数：6

共 11 条

[1] SINGLE DETERMINANT WAVE FUNCTIONS [J].

AMOS, AT ;

HALL, GG .

PROCEEDINGS OF THE ROYAL SOCIETY OF LONDON SERIES A-MATHEMATICAL AND PHYSICAL SCIENCES, 1961, 263 (1312) :483-+

[2]

KARLSTROM G, IN PRESS

[3] ON THE USE OF CORRESPONDING ORBITALS IN THE CALCULATION OF NON-ORTHOGONAL TRANSITION MOMENTS [J].

LENGSFIELD, BH ;

JAFRI, JA ;

PHILLIPS, DH ;

BAUSCHLICHER, CW .

JOURNAL OF CHEMICAL PHYSICS, 1981, 74 (12) :6849-6856

[4] QUANTUM THEORY OF MANY-PARTICLE SYSTEMS .1. PHYSICAL INTERPRETATIONS BY MEANS OF DENSITY MATRICES, NATURAL SPIN-ORBITALS, AND CONVERGENCE PROBLEMS IN THE METHOD OF CONFIGURATIONAL INTERACTION [J].

LOWDIN, PO .

PHYSICAL REVIEW, 1955, 97 (06) :1474-1489

[5] CALCULATION OF TRANSITION DENSITY-MATRICES BY NONUNITARY ORBITAL TRANSFORMATIONS [J].

MALMQVIST, PA .

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 1986, 30 (04) :479-494

[6] GROUP THEORY AND SECOND QUANTIZATION FOR NONORTHOGONAL ORBITALS [J].

MOSHINSKY, M ;

SELIGMAN, TH .

ANNALS OF PHYSICS, 1971, 66 (01) :311-+

[7]

NEWTON MD, 1980, INT J QUANTUM CHEM, V14, P363

[8] DETERMINANT BASED CONFIGURATION-INTERACTION ALGORITHMS FOR COMPLETE AND RESTRICTED CONFIGURATION-INTERACTION SPACES [J].

OLSEN, J ;

ROOS, BO ;

JORGENSEN, P ;

JENSEN, HJA .

JOURNAL OF CHEMICAL PHYSICS, 1988, 89 (04) :2185-2192

[9] CONFIGURATION-INTERACTION IN A BASIS OF BIORTHOGONAL STATES [J].

PAYNE, PW .

JOURNAL OF CHEMICAL PHYSICS, 1982, 77 (11) :5630-5638

[10] 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

← 1 2 →