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The density function method in atomic and molecular calculations

✍ Scribed by Yu. A. Borisov


Publisher
SP MAIK Nauka/Interperiodica
Year
1978
Tongue
English
Weight
361 KB
Volume
19
Category
Article
ISSN
0022-4766

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The performance of different density functional methods in the calculation of molecular electrostatic potentials and Fukui funcliions, i.e. two reactivity indices based on the electron density, is investigated. It turns out, as a whole, that the exact exchange functionals B3LYP and B3PW91 yield resu