A smooth, nonsingular, and faithful discretization scheme for polarizable continuum models: The switching/Gaussian approach

Journal of Chemical Physics

Volumn 133, Issue 24, 2010, Pages

  Lange, Adrian W ^a   Herbert, John M ^a  

^a OHIO STATE UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ALTERNATIVE APPROACH; CONDUCTOR LIKE SCREENING MODELS; DISCRETIZATION SCHEME; DISCRETIZATIONS; GEOMETRY OPTIMIZATION; IMPLICIT SOLVENT MODEL; MOLECULAR DYNAMICS SIMULATIONS; NONSINGULAR; POLARIZABLE CONTINUUM MODEL; QUANTUM MECHANICS; REACTION FIELDS; VIBRATIONAL FREQUENCIES;

CONTINUUM MECHANICS; QUANTUM CHEMISTRY; QUANTUM THEORY; REACTION KINETICS;

MOLECULAR DYNAMICS;

EID: 78650877968     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3511297     Document Type: Article

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