BASIS SET QUALITY VS SIZE - APPROXIMATE GAUSSIAN-TYPE ORBITAL (GTO) WAVE-FUNCTIONS FOR 1ST ROW TRANSITION-METAL ATOMS

被引:16
作者
FAEGRI, K
SPEIS, HJ
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D O I
10.1063/1.452352
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 ;
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页码:7035 / 7040
页数:6
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共 35 条
[1]   THE CHOICE OF GAUSSIAN-BASIS SETS FOR MOLECULAR ELECTRONIC-STRUCTURE CALCULATIONS [J].
AHLRICHS, R ;
TAYLOR, PR .
JOURNAL DE CHIMIE PHYSIQUE ET DE PHYSICO-CHIMIE BIOLOGIQUE, 1981, 78 (04) :315-324
[2]   PRINCIPLES FOR A DIRECT SCF APPROACH TO LCAO-MO ABINITIO CALCULATIONS [J].
ALMLOF, J ;
FAEGRI, K ;
KORSELL, K .
JOURNAL OF COMPUTATIONAL CHEMISTRY, 1982, 3 (03) :385-399
[3]  
ALMLOF J, IN PRESS
[4]   GAUSSIAN-ORBITAL BASIS SETS FOR FIRST-ROW TRANSITION-METAL ATOMS [J].
BASCH, H ;
HORNBACK, CJ ;
MOSKOWITZ, JW .
JOURNAL OF CHEMICAL PHYSICS, 1969, 51 (04) :1311-+
[5]   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
[6]   BASIS SET SELECTION FOR MOLECULAR CALCULATIONS [J].
DAVIDSON, ER ;
FELLER, D .
CHEMICAL REVIEWS, 1986, 86 (04) :681-696
[7]  
Dunning Jr T. H., 1977, MODERN THEORETICAL C, V2
[8]   GAUSSIAN BASIS SETS FOR ATOMS GALLIUM THROUGH KRYPTON [J].
DUNNING, TH .
JOURNAL OF CHEMICAL PHYSICS, 1977, 66 (03) :1382-1383
[9]   ENERGY-OPTIMIZED GTO BASIS-SETS FOR LCAO CALCULATIONS - A GRADIENT APPROACH [J].
FAEGRI, K ;
ALMLOF, J .
JOURNAL OF COMPUTATIONAL CHEMISTRY, 1986, 7 (04) :396-405
[10]  
FISCHER CF, 1977, HARTREEFOCK METHOD A