KINETICALLY BALANCED GEOMETRIC GAUSSIAN-BASIS SET CALCULATIONS FOR RELATIVISTIC MANY-ELECTRON ATOMS WITH FINITE NUCLEAR SIZE

被引:54
作者
MOHANTY, AK
CLEMENTI, E
机构
关键词
D O I
10.1016/0009-2614(89)87260-4
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
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页码:348 / 352
页数:5
相关论文
共 30 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]   GEOMETRICAL BASIS SET FOR MOLECULAR COMPUTATIONS [J].
CLEMENTI, E ;
CORONGIU, G .
CHEMICAL PHYSICS LETTERS, 1982, 90 (05) :359-363
[3]  
CLEMENTI E, 1982, IBM POK11 TECHN REPT
[4]  
Desclaux J. P., 1974, Atomic Data and Nuclear Data Tables, V12, P311, DOI 10.1016/0092-640X(73)90020-X
[5]   MULTICONFIGURATION RELATIVISTIC DIRAC-FOCK PROGRAM [J].
DESCLAUX, JP .
COMPUTER PHYSICS COMMUNICATIONS, 1975, 9 (01) :31-45
[6]   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
[7]   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
[8]  
DYALL KG, 1984, J PHYS B ATOM MOL PH, V17, pL45
[9]  
Grant I.P., 1988, ADV ATOM MOL PHYS, V23, P37
[10]   AN ATOMIC MULTICONFIGURATIONAL DIRAC-FOCK PACKAGE [J].
GRANT, IP ;
MCKENZIE, BJ ;
NORRINGTON, PH ;
MAYERS, DF ;
PYPER, NC .
COMPUTER PHYSICS COMMUNICATIONS, 1980, 21 (02) :207-231