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Ab initio calculation of the electron density of tetraazatetraoxatricyclotetradecane: an explanation for the deficiency of charge density in certain covalent bonds

✍ Scribed by Kunze, Kathryn L.; Hall, Michael B.

Book ID
120413527
Publisher
American Chemical Society
Year
1987
Tongue
English
Weight
1022 KB
Volume
109
Category
Article
ISSN
0002-7863

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A set of procedures for rapid calculation of quantum molecular similarities from a& initio wave functions is discussed. In all cases a density fitting is carried out to eliminate the need of calculating costly four-centered integrals. It is proved that this methodology can be applied to large system