TECHNIQUE FOR ORBITAL EXPONENT OPTIMIZATION IN AB-INITIO HF-SCF-LCAO-MO CALCULATIONS

被引：10

作者：

LOUBRIEL, GM ^{[1
]}

SELSBY, RG ^{[1
]}

机构：

[1] UNIV PUERTO RICO,DEPT PHYS,RIO PEDRAS,PR 00931

来源：

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY | 1974年 / 8卷 / 04期

关键词：

D O I：

10.1002/qua.560080406

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：547 / 557

页数：11

共 50 条

[21] BONDING IN PHOSPHORUS TRIFLUORIDE AND PHOSPHORUS OXYFLUORIDE - AB-INITIO SCF-LCAO-MO STUDY
SERAFINI, A
LABARRE, JF
VEILLARD, A
VINOT, G
JOURNAL OF THE CHEMICAL SOCIETY D-CHEMICAL COMMUNICATIONS, 1971, (17): : 996 - &
[22] AB-INITIO SCF-LCAO-MO STUDY OF PHOSPHORUS PYRAMIDAL INVERSION PROCESS IN PHOSPHINE
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MUNSCH, B
MOLECULAR PHYSICS, 1972, 23 (01) : 91 - &
[23] AB-INITIO LCAO-MO-SCF STUDY OF METHINOPHOSPHIDE AND ITS RELATION TO HYDROGEN CYANIDE
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MARSMANN, H
ABSAR, I
VANWAZER, JR
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[24] AN AB-INITIO LCAO-MO-SCF STUDY OF GAUCHE, STAGGERED, AND ECLIPSED FORMS OF DIPHOSPHINE
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[25] IONIZATION POTENTIALS OF FERROCENE AND KOOPMANS THEOREM - AB-INITIO LCAO-MO-SCF CALCULATION
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VEILLARD, A
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[26] AB-INITIO SCF LCAO MO STUDY OF HOH...CL- HYDROGEN-BOND
PIELA, L
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[27] AB-INITIO SCF CALCULATIONS ON PYRROLE AND PYRAZOLE
PRESTON, HJT
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INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 1973, : 207 - 215
[28] AB-INITIO SCF CALCULATIONS ON PYRROLE AND PYRAZOLE
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ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 1973, (AUG26): : 60 - 60
[29] AB-INITIO SCF-MO-LCAO CALCULATIONS WITH A MOLECULE-CALIBRATED CONTRACTED GAUSSIAN BASIS .2. OPTIMIZATION OF EXPONENTS AND CONTRACTION COEFFICIENTS
URBAN, M
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[30] QUANTUM CHEMICAL CALCULATIONS ON BORON HYDRIDES AND CARBORANES BY LCAO-MO-SCF CALCULATIONS (AB-INITIO AND MODPOT) AND BY MS-XALPHA METHOD
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