ENERGY EXPRESSION IN THE SEMIEMPIRICAL HAM-3 METHOD

被引：27

作者：

ASBRINK, L ^{[1
]}

FRIDH, C ^{[1
]}

LINDHOLM, E ^{[1
]}

DEBRUIJN, S ^{[1
]}

机构：

[1] UNIV AMSTERDAM,INST THEORET CHEM,AMSTERDAM 1004,NETHERLANDS

来源：

CHEMICAL PHYSICS LETTERS | 1979年 / 66卷 / 02期

关键词：

D O I：

10.1016/0009-2614(79)85047-2

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：

By means of a comparison with the CNDO method we show that the HAM/3 formalism is a legitimate version of the SCF method. It is distinguished from the standard Roothaan-Hartree-Fock version of the SCF method by an unconventional exploitation of an inherent degree of freedom. © 1979.

引用

页码：411 / 416

页数：6

共 21 条

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[3] HAM-3, A SEMIEMPIRICAL MO THEORY .2. PHOTOELECTRON-SPECTRA
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[4] HAM-3, A SEMIEMPIRICAL MO THEORY .3. UNOCCUPIED ORBITALS
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FRIDH, C
LINDHOLM, E
[J]. CHEMICAL PHYSICS LETTERS, 1977, 52 (01) : 72 - 75
[5] ASBRINK L, UNPUBLISHED
[6] BRUIJN SD, 1979, THEOR CHIM ACTA, V50, P313
[7] BRUIJN SD, 1977, CHEM PHYS LETT, V52, P76
[8] OPTIMUM ATOMIC ORBITALS FOR MOLECULAR CALCULATIONS - REVIEW
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[J]. ADVANCES IN PHYSICS, 1972, 21 (94) : 825 - 915
[9] STUDY OF THE SEMI-EMPIRICAL HAM-3 MO METHOD
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[J]. THEORETICA CHIMICA ACTA, 1979, 51 (01): : 55 - 64
[10] ON A SCREENING THEORY OF ATOMIC SPECTRA
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