CONJUGATE-GRADIENT METHOD FOR THE SOLUTION OF LINEAR-EQUATIONS - APPLICATION TO MOLECULAR ELECTRONIC-STRUCTURE CALCULATIONS

被引：46

作者：

WORMER, PES

VISSER, F

PALDUS, J

机构：

[1] UNIV WATERLOO,DEPT APPL MATH,WATERLOO N2L 3G1,ONTARIO,CANADA

[2] UNIV WATERLOO,GUELPH WATERLOO CTR GRAD WORK CHEM,WATERLOO N2L 3G1,ONTARIO,CANADA

[3] UNIV WATERLOO,DEPT CHEM,WATERLOO N2L 3G1,ONTARIO,CANADA

来源：

JOURNAL OF COMPUTATIONAL PHYSICS | 1982年 / 48卷 / 01期

关键词：

D O I：

10.1016/0021-9991(82)90033-X

中图分类号：

TP39 [计算机的应用];

学科分类号：

081203 ; 0835 ;

摘要：

引用

页码：23 / 44

页数：22

共 35 条

[1] SYMMETRY-ADAPTED COUPLED-PAIR APPROACH TO THE MANY-ELECTRON CORRELATION-PROBLEM .3. APPROXIMATE COUPLED-PAIR APPROACHES FOR THE BE ATOM [J].

ADAMS, BG ;

JANKOWSKI, K ;

PALDUS, J .

PHYSICAL REVIEW A, 1981, 24 (05) :2330-2338

[2] SYMMETRY-ADAPTED COUPLED-PAIR APPROACH TO THE MANY-ELECTRON CORRELATION-PROBLEM .2. APPLICATION TO THE BE ATOM [J].

ADAMS, BG ;

JANKOWSKI, K ;

PALDUS, J .

PHYSICAL REVIEW A, 1981, 24 (05) :2316-2329

[3]

AXELSSON O, 1980, FINITE ELEMENT METHO

[4] CONVERGENCE BEHAVIOR OF SOME MULTICONFIGURATION METHODS [J].

BANERJEE, A ;

GREIN, F .

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 1976, 10 (01) :123-134

[5] PADE ALGORITHM FOR THE COMPUTATION OF STATIC AND DYNAMIC 2ND-ORDER PROPERTIES BY LARGE-SCALE CI-EXPANSION [J].

BENDAZZOLI, GL ;

EVANGELISTI, S ;

ORTOLANI, F .

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 1980, 18 (06) :1393-1404

[6]

BRIELS WJ, COMMUNICATION

[7] THE CALCULATION OF 2ND-ORDER MOLECULAR-PROPERTIES AT THE CONFIGURATION-INTERACTION LEVEL OF ACCURACY [J].

DABORN, GT ;

FERGUSON, WI ;

HANDY, NC .

CHEMICAL PHYSICS, 1980, 50 (02) :255-263

[8] OPTIMIZATION OF ORBITALS FOR MULTICONFIGURATIONAL REFERENCE STATES [J].

DALGAARD, E ;

JORGENSEN, P .

JOURNAL OF CHEMICAL PHYSICS, 1978, 69 (08) :3833-3844

[9] ATOMIC POLARIZABILITIES AND SHIELDING FACTORS [J].

DALGARNO, A .

ADVANCES IN PHYSICS, 1962, 11 (44) :281-315

[10] TIME-DEPENDENT COUPLED HARTREE-FOCK APPROXIMATION [J].

DALGARNO, A ;

VICTOR, GA .

PROCEEDINGS OF THE ROYAL SOCIETY OF LONDON SERIES A-MATHEMATICAL AND PHYSICAL SCIENCES, 1966, 291 (1425) :291-&

← 1 2 3 4 →