Geometry optimization in the presence of external forces: A theoretical model for enforced structural changes in molecules

Molecular Physics

Volumn 108, Issue 14, 2010, Pages 1845-1856

  Wolinski, Krzysztof ^a,b   Baker, Jon ^a  

^a Parallel Quantum Solutions   (United States)

^b MARIA CURIE SK ODOWSKA UNIVERSITY   (Poland)

Author keywords

ab initio; computational chemistry; electronic structure; quantum chemistry

Indexed keywords

AB INITIO; AFM; CORE ELECTRONS; EXTERNAL FORCE; GEOMETRY OPTIMIZATION; QUANTUM CHEMICAL MODELS; SINGLE MOLECULE; STRUCTURAL CHANGE; THEORETICAL MODELS;

ELECTRONIC PROPERTIES; ELECTRONIC STRUCTURE; MOLECULES; OPTIMIZATION; QUANTUM CHEMISTRY; QUANTUM THEORY;

COMPUTATIONAL CHEMISTRY;

EID: 77954889053     PISSN: 00268976     EISSN: 13623028     Source Type: Journal    
DOI: 10.1080/00268976.2010.492795     Document Type: Article

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