UNIVERSAL GAUSSIAN AND SLATER-TYPE BASIS-SETS FOR ATOMS HE TO AR BASED ON AN INTEGRAL VERSION OF THE HARTREE-FOCK EQUATIONS

被引：53

作者：

DACOSTA, HFM ^{[1
]}

TRSIC, M ^{[1
]}

MOHALLEM, JR ^{[1
]}

机构：

[1] FED UNIV MINAS GERAIS, INST CIENCIAS EXATAS, DEPT FIS, BR-30161 BELO HORIZONTE, MG, BRAZIL

来源：

MOLECULAR PHYSICS | 1987年 / 62卷 / 01期

关键词：

D O I：

10.1080/00268978700102071

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：91 / 95

页数：5

共 21 条

[1] ANALYTICAL RELATIVISTIC HARTREE-FOCK EQUATIONS WITHIN SCALAR BASIS-SETS
MARK, F
ROSICKY, F
CHEMICAL PHYSICS LETTERS, 1980, 74 (03) : 562 - 567
[2] APPROXIMATE RELATIVISTIC HARTREE-FOCK EQUATIONS AND THEIR SOLUTION WITHIN A MINIMUM BASIS SET OF SLATER-TYPE FUNCTIONS
ROSICKY, F
MARK, F
THEORETICA CHIMICA ACTA, 1979, 54 (01): : 35 - 51
[3] DOUBLE EVEN TEMPERING OF ORBITAL EXPONENTS - APPLICATION TO ROOTHAAN-HARTREE-FOCK CALCULATIONS FOR HE THROUGH XE IN SLATER-TYPE BASIS-SETS
KOGA, T
TATEWAKI, H
THAKKAR, AJ
THEORETICA CHIMICA ACTA, 1994, 88 (04): : 273 - 283
[4] A UNIVERSAL GAUSSIAN-BASIS SET FOR ATOMS LI THROUGH NE BASED ON A GENERATOR-COORDINATE VERSION OF THE HARTREE-FOCK EQUATIONS
MOHALLEM, JR
TRSIC, M
JOURNAL OF CHEMICAL PHYSICS, 1987, 86 (09): : 5043 - 5044
[5] UNIVERSAL GAUSSIAN AND SLATER-TYPE BASES FOR ATOMS H TO XE BASED ON THE GENERATOR-COORDINATE HARTREE-FOCK METHOD .2. APPLICATION OF THE GAUSSIAN-BASIS TO NEUTRAL AND CHARGED DIATOMIC-MOLECULES
DASILVA, ABF
TRSIC, M
MOLECULAR PHYSICS, 1993, 78 (05) : 1301 - 1307
[6] NEAR HARTREE-FOCK QUALITY GTO BASIS-SETS FOR THE 2ND-ROW ATOMS
PARTRIDGE, H
JOURNAL OF CHEMICAL PHYSICS, 1987, 87 (11): : 6643 - 6647
[7] ROOTHAAN-HARTREE-FOCK WAVE-FUNCTIONS FOR CATIONS AND ANIONS IN SLATER-TYPE BASIS-SETS WITH DOUBLY EVEN TEMPERED EXPONENTS
KOGA, T
SHIBATA, E
THAKKAR, AJ
THEORETICA CHIMICA ACTA, 1995, 91 (1-2): : 47 - 66
[8] Adapted Gaussian basis sets for atoms Cs to Lr based on the generator coordinate Hartree-Fock method
Jorge, FE
Librelon, PR
Neto, AC
JOURNAL OF COMPUTATIONAL CHEMISTRY, 1998, 19 (08) : 858 - 865
[9] Improved generator coordinate Hartree-Fock method applied to generate Gaussian basis sets for the isoelectronic series of the atoms He to Ne
Neto, AC
Jorge, FE
de Castro, M
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 2002, 88 (02) : 252 - 262
[10] ON THE CONVERGENCE OF THE HARTREE-FOCK ENERGY FOR NEGATIVE-IONS USING SYSTEMATICALLY CONSTRUCTED BASIS-SETS OF PRIMITIVE GAUSSIAN-TYPE FUNCTIONS
SHALABI, AS
WILSON, S
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 1995, 341 : 165 - 170

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