Mathematical aspects of the LCAO MO first order density function (1): atomic partition, metric structure and practical applications |
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| Authors: | Ramon Carbó-Dorca |
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| Affiliation: | (1) Department of Inorganic and Physical Chemistry, Ghent University, Krijgslaan 281, B-9000 Gent, Belgium;(2) Institut de Química Computacional, Universitat de Girona, Girona, 17071, Catalonia, Spain |
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| Abstract: | Partition of the first order density function within LCAO MO theory permits the definition of Mulliken and Minkowski metric spaces. The metric matrices obtained become useful to connect density atomic partition with quantum similarity measures, Mulliken populations, EHT, expectation values of Hermitian operators and the comparison of two density distributions. |
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| Keywords: | First order density function Mulliken populations atomic basis set Minkowski density function partition quantum similarity measures comparison of two density functions on the same molecule |
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