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Solvation effects in SINDO1: Application to organic molecules

✍ Scribed by K�lle, Christian; Jug, Karl

Publisher
John Wiley and Sons
Year
1997
Tongue
English
Weight
182 KB
Volume
18
Category
Article
ISSN
0192-8651

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✦ Synopsis

The polarizable continuum model of Miertus et al. was implemented in the semiempirical molecular orbital method SINDO1. A fast and precise method for the calculation of solvation energies is achieved based on isodensity surfaces for the cavity surface and on approximated electrostatic potentials. The calculated solvation energies in water agree well with experimental and other calculated data.

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