A note on the importance of including monoatomic overlap densities in the calculation of CNDO/2 charge distributions |
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| Authors: | H. L. Hase H. Meyer A. Schweig |
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| Affiliation: | (1) Fachbereich Physikalische Chemie der Universität, Biegenstraße 12, D-3550 Marburg a.d. Lahn, Germany |
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| Abstract: | It is demonstrated that in the calculation of CNDO/2 charge density distributions the monoatomic overlap densities necessarily must be taken into account. Otherwise electron densities are obtained which are not invariant to molecular rotations and generally of wrong symmetry. |
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