GEOMETRICAL BASIS SET FOR MOLECULAR COMPUTATIONS

被引:76
作者
CLEMENTI, E
CORONGIU, G
机构
关键词
D O I
10.1016/0009-2614(82)83069-8
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
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页码:359 / 363
页数:5
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共 33 条
[1]  
BENEDICT WS, 1956, J CHEM PHYS, V24, P1139, DOI DOI 10.1063/1.1742731
[2]   ELECTRONIC WAVE FUNCTIONS .1. A GENERAL METHOD OF CALCULATION FOR THE STATIONARY STATES OF ANY MOLECULAR SYSTEM [J].
BOYS, SF .
PROCEEDINGS OF THE ROYAL SOCIETY OF LONDON SERIES A-MATHEMATICAL AND PHYSICAL SCIENCES, 1950, 200 (1063) :542-554
[3]   ELECTRONIC WAVE FUNCTIONS .2. A CALCULATION FOR THE GROUND STATE OF THE BERYLLIUM ATOM [J].
BOYS, SF .
PROCEEDINGS OF THE ROYAL SOCIETY OF LONDON SERIES A-MATHEMATICAL AND PHYSICAL SCIENCES, 1950, 201 (1064) :125-137
[4]   INDIVIDUALIZED CONFIGURATION SELECTION IN CI CALCULATIONS WITH SUBSEQUENT ENERGY EXTRAPOLATION [J].
BUENKER, RJ ;
PEYERIMH.SD .
THEORETICA CHIMICA ACTA, 1974, 35 (01) :33-58
[5]   ENERGY EXTRAPOLATION IN CI CALCULATIONS [J].
BUENKER, RJ ;
PEYERIMHOFF, SD .
THEORETICA CHIMICA ACTA, 1975, 39 (03) :217-228
[6]   CI METHOD FOR STUDY OF GENERAL MOLECULAR POTENTIALS [J].
BUENKER, RJ ;
PEYERIMH.SD .
THEORETICA CHIMICA ACTA, 1968, 12 (03) :183-&
[7]   ATOMIC SCREENING CONSTANTS FROM SCF FUNCTIONS [J].
CLEMENTI, E ;
RAIMONDI, DL .
JOURNAL OF CHEMICAL PHYSICS, 1963, 38 (11) :2686-&
[8]  
Clementi E., 1974, Atomic Data and Nuclear Data Tables, V14, P177, DOI 10.1016/S0092-640X(74)80016-1
[9]   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-+