Treatment of the outlying charge in continuum solvation models

Journal of Chemical Physics

Volumn 105, Issue 22, 1996, Pages 9972-9981

  Klamt, Andreas ^a,b   Jonas, Volker ^a  

^a BAYER AG   (Germany)

^b UNIVERSITY OF ZURICH   (Switzerland)

Author keywords

[No Author keywords available]

Indexed keywords

BOUNDARY CONDITIONS; BOUNDARY ELEMENT METHOD; CALCULATIONS; DIELECTRIC PROPERTIES; ELECTRONS; ELECTROSTATICS; MATHEMATICAL MODELS; POLARIZATION; VAN DER WAALS FORCES;

CLASSICAL POINT CHARGE APPROACHES; CONTINUUM SOLVATION MODELS; DIELECTRIC CONTINUUM TREATMENT; MOLECULAR MULTIPOLE APPROACHES; SCREENING CHARGE DENSITY; SOLVATION EFFECTS; VAN DER WAALS SURFACE;

ELECTRIC CHARGE;

EID: 0030575967     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.472829     Document Type: Article

References (38)

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38. One of the authors, A.K., likes to point out on this occasion that the method published as GCOSMO ("Generalized COSMO") is by no means a generalization of the original COSMO concept. Instead it is a straightforward implementation of the basic COSMO idea, but it has several unnecessary deviations from the COSMO algorithm, regarding the scaling factor as well as the cavity construction. In addition it has severe deficiencies like the missing outlying charge corrections.