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On the calculation of ab initio quantum molecular similarities for large systems: Fitting the electron density

✍ Scribed by Jordi Mestres; Miquel Solà; Miquel Duran; Ramon Carbó

Publisher
John Wiley and Sons
Year
1994
Tongue
English
Weight
702 KB
Volume
15
Category
Article
ISSN
0192-8651

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✦ Synopsis

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 systems to reproduce exact quantum molecular similarity measures at an extremely low computational cost.

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