MOLECULAR MCSCF CALCULATIONS BY DIRECT MINIMIZATION .2. CALCULATIONS ON H-2O USING SINGLE EXCITATION MCSCF METHOD

被引：4

作者：

DACRE, PD ^{[1
]}

WATTS, CJ ^{[1
]}

机构：

[1] UNIV SHEFFIELD,DEPT CHEM,SHEFFIELD S3 7HF,YORKSHIRE,ENGLAND

来源：

MOLECULAR PHYSICS | 1976年 / 31卷 / 04期

关键词：

D O I：

10.1080/00268977600100881

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：1149 / 1158

页数：10

共 16 条

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[3] MOLECULAR MCSCF CALCULATIONS BY DIRECT MINIMIZATION .1. SINGLE EXCITATION MCSCF METHOD [J].

DACRE, PD ;

WATTS, CJ ;

WILLIAMS, GRJ ;

MCWEENY, R .

MOLECULAR PHYSICS, 1975, 30 (04) :1203-1211

[4]

DACRE PD, TO BE PUBLISHED

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[7] NEAR HARTREE-FOCK CALCULATIONS ON GROUND STATE OF WATER MOLECULE - ENERGIES, IONIZATION POTENTIALS, GEOMETRY, FORCE CONSTANTS, AND ONE-ELECTRON PROPERTIES [J].

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[8]

MEYER W, 1971, INT J QUANT CHEM, V5, pS341

[9] ONE-ELECTRON PROPERTIES OF NEAR-HARTREE-FOCK WAVEFUNCTIONS .I. WATER [J].

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[10]

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