SIMPLE BASIS SETS FOR MOLECULAR WAVEFUNCTIONS CONTAINING ATOMS FROM Z=2 TO Z=54

被引：129

作者：

ROETTI, C ^{[1
]}

CLEMENTI, E ^{[1
]}

机构：

[1] IBM RES LAB,SAN JOSE,CA 95193

来源：

JOURNAL OF CHEMICAL PHYSICS | 1974年 / 60卷 / 12期

关键词：

D O I：

10.1063/1.1680973

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：4725 / 4729

页数：5

共 12 条

[1] THE INTEGRAL FORMULAE FOR THE VARIATIONAL SOLUTION OF THE MOLECULAR MANY-ELECTRON WAVE EQUATION IN TERMS OF GAUSSIAN FUNCTIONS WITH DIRECT ELECTRONIC CORRELATION [J].

BOYS, SF .

PROCEEDINGS OF THE ROYAL SOCIETY OF LONDON SERIES A-MATHEMATICAL AND PHYSICAL SCIENCES, 1960, 258 (1294) :402-411

[2]

BOYS SF, 1950, P R SOC A, V200, P520

[3] ATOMIC SCREENING CONSTANTS FROM SCF FUNCTIONS [J].

CLEMENTI, E ;

RAIMONDI, DL .

JOURNAL OF CHEMICAL PHYSICS, 1963, 38 (11) :2686-&

[4] SCF-MO WAVE FUNCTIONS FOR HYDROGEN FLUORIDE MOLECULE [J].

CLEMENTI, E .

JOURNAL OF CHEMICAL PHYSICS, 1962, 36 (01) :33-&

[5] SIMPLE BASIS SET FOR MOLECULAR WAVEFUNCTIONS CONTAINING FIRST- + SECOND-ROW ATOMS [J].

CLEMENTI, E .

JOURNAL OF CHEMICAL PHYSICS, 1964, 40 (07) :1944-&

[6] ATOMIC SCREENING CONSTANTS FROM SCF FUNCTIONS .2. ATOMS WITH 37 TO 86 ELECTRONS [J].

CLEMENTI, E ;

RAIMONDI, DL ;

REINHARDT, WP .

JOURNAL OF CHEMICAL PHYSICS, 1967, 47 (04) :1300-+

[7] AB INITIO COMPUTATIONS IN ATOMS AND MOLECULES [J].

CLEMENTI, E .

IBM JOURNAL OF RESEARCH AND DEVELOPMENT, 1965, 9 (01) :2-&

[8] SIMPLE BASIS SET FOR MOLECULAR WAVE-FUNCTIONS CONTAINING 3RD-ROW ATOMS [J].

CLEMENTI, E ;

MATCHA, R ;

VEILLARD, A .

JOURNAL OF CHEMICAL PHYSICS, 1967, 47 (05) :1865-&

[9]

Clementi E., 1966, J COMPUT PHYS, V1, P223

[10] SIMPLE BASIS SET FOR MOLECULAR WAVEFUNCTIONS CONTAINING FIRST-ROW AND SECOND-ROW ATOMS [J].

HUZINAGA, S ;

ARNAU, C .

JOURNAL OF CHEMICAL PHYSICS, 1970, 53 (01) :451-&

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