BASIS SET QUALITY VERSUS SIZE .2. APPROXIMATE GTO WAVE-FUNCTIONS FOR 2ND ROW TRANSITION-METAL ATOMS

被引：9

作者：

FAEGRI, K

BIRAN, G

机构：

来源：

JOURNAL OF COMPUTATIONAL CHEMISTRY | 1989年 / 10卷 / 04期

关键词：

D O I：

10.1002/jcc.540100407

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

引用

页码：495 / 502

页数：8

共 34 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]

BAUSCHLICHER CW, 1986, QUANTUM CHEM CHALLEN

[4] 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

[5] BASIS SET SELECTION FOR MOLECULAR CALCULATIONS [J].

DAVIDSON, ER ;

FELLER, D .

CHEMICAL REVIEWS, 1986, 86 (04) :681-696

[6]

Dunning Jr T. H., 1977, MODERN THEORETICAL C, V2

[7] GAUSSIAN BASIS SETS FOR ATOMS GALLIUM THROUGH KRYPTON [J].

DUNNING, TH .

JOURNAL OF CHEMICAL PHYSICS, 1977, 66 (03) :1382-1383

[8] 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

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

FAEGRI, K ;

SPEIS, HJ .

JOURNAL OF CHEMICAL PHYSICS, 1987, 86 (12) :7035-7040

[10]

FISCHER CF, 1977, HARTREEFOCK METHOD A

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