Approximate Self‐Consistent Molecular Orbital Theory. II. Calculations with Complete Neglect of Differential Overlap

J. A. Pople; G. A. Segal

doi:10.1063/1.1701476

Approximate Self‐Consistent Molecular Orbital Theory. II. Calculations with Complete Neglect of Differential Overlap

The Journal of Chemical Physics ◽

10.1063/1.1701476 ◽

1965 ◽

Vol 43 (10) ◽

pp. S136-S151 ◽

Cited By ~ 947

Author(s):

J. A. Pople ◽

G. A. Segal

Keyword(s):

Molecular Orbital ◽

Molecular Orbital Theory ◽

Orbital Theory ◽

Self Consistent ◽

Complete Neglect ◽

Neglect Of Differential Overlap

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Approximate Self‐Consistent Molecular‐Orbital Theory. V. Intermediate Neglect of Differential Overlap

The Journal of Chemical Physics ◽

10.1063/1.1712233 ◽

1967 ◽

Vol 47 (6) ◽

pp. 2026-2033 ◽

Cited By ~ 1276

Author(s):

J. A. Pople ◽

D. L. Beveridge ◽

P. A. Dobosh

Keyword(s):

Molecular Orbital ◽

Molecular Orbital Theory ◽

Orbital Theory ◽

Self Consistent ◽

Neglect Of Differential Overlap

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A Self-Consistent Field Molecular Orbital Theory With “Intermediate Neglect of Differential Overlap”, Based on the Atomic Valence State Concept

Bulletin des Sociétés Chimiques Belges ◽

10.1002/bscb.19750840305 ◽

2010 ◽

Vol 84 (3) ◽

pp. 145-158 ◽

Cited By ~ 2

Author(s):

H. P. Figeys ◽

P. Geerlings ◽

C. van Alsenoy

Keyword(s):

Molecular Orbital ◽

Valence State ◽

Molecular Orbital Theory ◽

Orbital Theory ◽

Consistent Field ◽

Self Consistent ◽

Self Consistent Field ◽

Neglect Of Differential Overlap ◽

Atomic Valence

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Approximate Self‐Consistent Molecular‐Orbital Theory. VI. INDO Calculated Equilibrium Geometries

The Journal of Chemical Physics ◽

10.1063/1.1669925 ◽

1968 ◽

Vol 49 (10) ◽

pp. 4643-4650 ◽

Cited By ~ 106

Author(s):

M. S. Gordon ◽

J. A. Pople

Keyword(s):

Molecular Orbital ◽

Molecular Orbital Theory ◽

Orbital Theory ◽

Self Consistent ◽

Equilibrium Geometries ◽

Calculated Equilibrium

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Approximate Self-Consistent Molecular Orbital Theory II. CNDO-MO Calculation of Methane Chlorine Derivatives

Journal of the Chinese Chemical Society ◽

10.1002/jccs.197500026 ◽

1975 ◽

Vol 22 (3) ◽

pp. 215-223 ◽

Cited By ~ 3

Author(s):

S. C. Chen ◽

Cheng Chen

Keyword(s):

Molecular Orbital ◽

Molecular Orbital Theory ◽

Orbital Theory ◽

Mo Calculation ◽

Self Consistent

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A test of the bay-region mechanism in carcinogenesis for monomethyl benz[a]anthracenes in a self-consistent-field molecular orbital theory

Mutation Research Letters ◽

10.1016/0165-7992(86)90136-3 ◽

1986 ◽

Vol 175 (1) ◽

pp. 1-4 ◽

Cited By ~ 1

Author(s):

Rabi Majumdar ◽

Ashoke R. Thakur ◽

Satish C. Mathur ◽

Keya Roy ◽

Ramadhar Singh

Keyword(s):

Molecular Orbital ◽

Molecular Orbital Theory ◽

Orbital Theory ◽

Consistent Field ◽

Self Consistent ◽

Self Consistent Field

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Approximate self-consistent molecular orbital theory of nuclear spin coupling. II. Fermi contact contributions to coupling between carbon and directly bonded atoms

Journal of the American Chemical Society ◽

10.1021/ja00704a002 ◽

1970 ◽

Vol 92 (1) ◽

pp. 11-18 ◽

Cited By ~ 97

Author(s):

G. E. Maciel ◽

J. W. McIver ◽

N. S. Ostlund ◽

J. A. Pople

Keyword(s):

Molecular Orbital ◽

Nuclear Spin ◽

Spin Coupling ◽

Molecular Orbital Theory ◽

Orbital Theory ◽

Self Consistent ◽

Fermi Contact

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Extension of Density Functional Theory to Nuclear Orbital plus Molecular Orbital Theory: Self-Consistent Field Calculations with the Colle–Salvetti Electron–Nucleus Correlation Functional

Bulletin of the Chemical Society of Japan ◽

10.1246/bcsj.82.1133 ◽

2009 ◽

Vol 82 (9) ◽

pp. 1133-1139 ◽

Cited By ~ 18

Author(s):

Yutaka Imamura ◽

Yasuhiro Tsukamoto ◽

Hiroyoshi Kiryu ◽

Hiromi Nakai

Keyword(s):

Density Functional Theory ◽

Molecular Orbital ◽

Density Functional ◽

Molecular Orbital Theory ◽

Orbital Theory ◽

Functional Theory ◽

Consistent Field ◽

Self Consistent ◽

Self Consistent Field

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Molecular‐Orbital Theory for Infinite Systems: Self‐Consistent Field Perturbation Treatment of Hydrogen‐Bonded Molecules

The Journal of Chemical Physics ◽

10.1063/1.1676657 ◽

1971 ◽

Vol 55 (8) ◽

pp. 3743-3751 ◽

Cited By ~ 27

Author(s):

J. Bacon ◽

F. P. Santry

Keyword(s):

Molecular Orbital ◽

Molecular Orbital Theory ◽

Orbital Theory ◽

Field Perturbation ◽

Infinite Systems ◽

Consistent Field ◽

Self Consistent ◽

Self Consistent Field ◽

Hydrogen Bonded

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Self‐Consistent‐Field Molecular Orbital Theory of the Chemical Bond. I. Formal Theory

The Journal of Chemical Physics ◽

10.1063/1.1672211 ◽

1969 ◽

Vol 51 (4) ◽

pp. 1559-1566 ◽

Cited By ~ 26

Author(s):

David Peters

Keyword(s):

Chemical Bond ◽

Molecular Orbital ◽

Formal Theory ◽

Molecular Orbital Theory ◽

Orbital Theory ◽

Consistent Field ◽

Self Consistent ◽

Self Consistent Field

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Mutagenicity and K-region reactivity of monomethyl derivatives of benz(a)anthracene in a self-consistent-field molecular orbital theory

Biochemical and Biophysical Research Communications ◽

10.1016/0006-291x(82)91786-7 ◽

1982 ◽

Vol 106 (3) ◽

pp. 836-841 ◽

Cited By ~ 6

Author(s):

Rabi Majumdar ◽

S.C. Mathur ◽

Keya Roy

Keyword(s):

Molecular Orbital ◽

Molecular Orbital Theory ◽

Orbital Theory ◽

Consistent Field ◽

Self Consistent ◽

Self Consistent Field ◽

Derivatives Of

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