ON THE OPTIMIZATION OF GAUSSIAN-BASIS SETS FOR HARTREE-FOCK-DIRAC CALCULATIONS

被引：37

作者：

AERTS, PJC ^{[1
]}

NIEUWPOORT, WC ^{[1
]}

机构：

[1] STATE UNIV GRONINGEN,CTR MAT SCI,9747 AG GRONINGEN,NETHERLANDS

来源：

CHEMICAL PHYSICS LETTERS | 1986年 / 125卷 / 01期

关键词：

D O I：

10.1016/0009-2614(86)85160-0

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：83 / 90

页数：8

共 14 条

[1] ON THE USE OF GAUSSIAN-BASIS SETS TO SOLVE THE HARTREE-FOCK-DIRAC EQUATION .1. APPLICATION TO ONE-ELECTRON ATOMIC SYSTEMS [J].

AERTS, PJC ;

NIEUWPOORT, WC .

CHEMICAL PHYSICS LETTERS, 1985, 113 (02) :165-172

[2]

AERTS PJC, UNPUB INT J QUANTUM

[3]

DATTA SN, 1980, CHEM PHYS LETT, V84, P568

[4]

DRAKE GWF, 1981, PHYS REV A, V23, P1093

[5] THE DIRAC-EQUATION IN THE ALGEBRAIC-APPROXIMATION .2. EXTENDED BASIS SET CALCULATIONS FOR HYDROGENIC ATOMS [J].

DYALL, KG ;

GRANT, IP ;

WILSON, S .

JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS, 1984, 17 (07) :1201-1209

[6] MATRIX REPRESENTATION OF OPERATOR PRODUCTS [J].

DYALL, KG ;

GRANT, IP ;

WILSON, S .

JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS, 1984, 17 (04) :493-503

[7]

DYALL KG, 1984, J PHYS B ATOM MOL PH, V17, P245

[8] EXPANSION METHODS FOR THE DIRAC-EQUATION [J].

GAZDY, B ;

LADANYI, K .

JOURNAL OF CHEMICAL PHYSICS, 1984, 80 (09) :4333-4340

[9] VARIATIONAL METHOD FOR THE SOLUTION OF DIRAC-TYPE EQUATIONS [J].

GAZDY, B .

CHEMICAL PHYSICS LETTERS, 1983, 99 (01) :41-44

[10] BASIS SET EXPANSION OF THE DIRAC OPERATOR WITHOUT VARIATIONAL COLLAPSE [J].

KUTZELNIGG, W .

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 1984, 25 (01) :107-129

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