Improving the efficiency and convergence of geometry optimization with the polarizable continuum model: New energy gradients and molecular surface tessellation

Journal of Computational Chemistry

Volumn 25, Issue 12, 2004, Pages 1449-1462

  Li, Hui ^a   Jensen, Jan H ^a  

^a E11 SSH   (United States)

Author keywords

Geometry optimization; Molecular surface tessellation; Polarizable continuum model

Indexed keywords

COMPUTATIONAL METHODS; DIELECTRIC MATERIALS; ELECTRIC CONDUCTORS; ELECTRONIC STRUCTURE; MATHEMATICAL MODELS; MOLECULAR DYNAMICS; OPTIMIZATION; POLARIZATION; PROBLEM SOLVING; SURFACE CHEMISTRY;

ENERGY GRADIENTS; GEOMETRY OPTIMIZATION; MOLECULAR SURFACE TESSELLATION; POLARIZABLE CONTINUUM MODELS;

CONTINUUM MECHANICS;

EID: 84962438921     PISSN: 01928651     EISSN: None     Source Type: Journal    
DOI: 10.1002/jcc.20072     Document Type: Article

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