ON THE USE OF CONTRACTED BASIS FUNCTIONS IN RELATIVISTIC HARTREE-FOCK CALCULATIONS

被引:9
作者
SOLLIEC, F
MIJOULE, C
LECLERCQ, JM
机构
[1] UNIV PICARDIE,UER SCI EXACTES & NAT,F-80039 AMIENS,FRANCE
[2] CNRS,CTR MECAN ONDULATOIRE APPL,F-75940 PARIS 19,FRANCE
关键词
D O I
10.1016/0009-2614(82)80330-8
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
收藏
页码:190 / 194
页数:5
相关论文
共 61 条
[41]  
MALLI G, 1980, CHEM PHYS LETT, V78, P578
[42]   ANALYTICAL RELATIVISTIC HARTREE-FOCK EQUATIONS WITHIN SCALAR BASIS-SETS [J].
MARK, F ;
ROSICKY, F .
CHEMICAL PHYSICS LETTERS, 1980, 74 (03) :562-567
[43]   RELATIVISTIC EFFECTS IN DIATOMIC-MOLECULES .2. RELATIVISTIC CONTRIBUTIONS TO BINDING-ENERGY IN ALKALI-HALIDE MOLECULES [J].
MATCHA, RL .
JOURNAL OF CHEMICAL PHYSICS, 1976, 65 (05) :1962-1965
[44]   RELATIVISTIC SELF-CONSISTENT-FIELD METHODS FOR MOLECULES .1. DIRAC-FOCK MULTICONFIGURATION SELF-CONSISTENT-FIELD THEORY FOR MOLECULES AND A SINGLE-DETERMINANT DIRAC-FOCK SELF-CONSISTENT-FIELD METHOD FOR CLOSED-SHELL LINEAR-MOLECULES [J].
MATSUOKA, O ;
SUZUKI, N ;
AOYAMA, T ;
MALLI, G .
JOURNAL OF CHEMICAL PHYSICS, 1980, 73 (03) :1320-1328
[45]   APPROXIMATE SOLUTION OF THE DIRAC-EQUATION USING THE FOLDY-WOUTHUYSEN HAMILTONIAN [J].
MORRISON, JD ;
MOSS, RE .
MOLECULAR PHYSICS, 1980, 41 (03) :491-507
[46]  
PICART J, 1975, THESIS U PM CURIE PA
[47]   RELATIVISTIC PSEUDOPOTENTIAL THEORIES AND CORRECTIONS TO THE HARTREE-FOCK METHOD [J].
PYPER, NC .
MOLECULAR PHYSICS, 1980, 39 (06) :1327-1358
[48]  
Pyykkii P., 1978, ADV QUANTUM CHEM, V11, P353, DOI [10.1016/S0065-3276(08)60241-5, DOI 10.1016/S0065-3276(08)60241-5]
[49]   DIRAC-FOCK ONE-CENTER CALCULATIONS .6. TETRAHEDRAL AND OCTAHEDRAL MODEL SYSTEMS CEH4, THH4, CRH6, MOH6, WH6, UH6 AND (106)H6 [J].
PYYKKO, P ;
DESCLAUX, JP .
CHEMICAL PHYSICS, 1978, 34 (02) :261-280
[50]   DIRAC-FOCK ONE-CENTER CALCULATIONS - MOLECULES BH, AIH, GAH, INH AND TIH [J].
PYYKKO, P ;
DESCLAUX, JP .
CHEMICAL PHYSICS LETTERS, 1976, 42 (03) :545-549