The FAKE method of molecular orbital calculations

[No Value] HARRIS; [No Value] TRAUTWEIN; Joseph Delhalle

doi:10.1002/qua.560180838

The FAKE method of molecular orbital calculations

[No Value] HARRIS, [No Value] TRAUTWEIN, Joseph Delhalle

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Abstract

The FAKE method of semiempirical molecular orbital calculation is described and illustrated for representative compounds of H, C, N, O, and F. The method is of extended Hückel type, but it includes neighbor charge effects and uses exactly calculated kinetic energy contributions.

Original language	English
Pages (from-to)	355-361
Number of pages	7
Journal	International Journal of Quantum Chemistry
Volume	18
Issue number	S14
DOIs	https://doi.org/10.1002/qua.560180838
Publication status	Published - 1980

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10.1002/qua.560180838

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title = "The FAKE method of molecular orbital calculations",

abstract = "The FAKE method of semiempirical molecular orbital calculation is described and illustrated for representative compounds of H, C, N, O, and F. The method is of extended H{\"u}ckel type, but it includes neighbor charge effects and uses exactly calculated kinetic energy contributions.",

author = "HARRIS, {[No Value]} and TRAUTWEIN, {[No Value]} and Joseph Delhalle",

year = "1980",

doi = "10.1002/qua.560180838",

language = "English",

volume = "18",

pages = "355--361",

journal = "International Journal of Quantum Chemistry",

issn = "0020-7608",

publisher = "John Wiley & Sons Inc.",

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AU - HARRIS, [No Value]

AU - TRAUTWEIN, [No Value]

AU - Delhalle, Joseph

PY - 1980

Y1 - 1980

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AB - The FAKE method of semiempirical molecular orbital calculation is described and illustrated for representative compounds of H, C, N, O, and F. The method is of extended Hückel type, but it includes neighbor charge effects and uses exactly calculated kinetic energy contributions.

U2 - 10.1002/qua.560180838

DO - 10.1002/qua.560180838

M3 - Article

SN - 0020-7608

VL - 18

SP - 355

EP - 361

JO - International Journal of Quantum Chemistry

JF - International Journal of Quantum Chemistry

IS - S14

ER -

The FAKE method of molecular orbital calculations

Abstract

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