COSMO: a new approach to dielectric screening in solvents with explicit expressions for the screening energy and its gradient

Author: Klamt, A.; Schuurmann, G.

Description: Starting from the screening in conductors, an algorithm for the accurate calculation of dielectric screening effects in solvents is presented, which leads to rather simple explicit expressions for the screening energy and its analytic gradient with respect to the solute coordinates. Thus geometry optimization of a solute within a realistic dielectric continuum model becomes practicable for the first time. The algorithm is suited for molecular mechanics as well as for any molecular orbital algorithm. The implementation into MOPAC and some example applications are reported.

Subject headings: COSMO; Dielectric screening; Solvents; Algorithm; Screening energy

Publication year: 1993

Journal or book title: Journal of the Chemical Society, Perkin Transactions 2

Issue: 5

Pages: 799-805

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Serial number: 3207

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