The choice of internal coordinates in complex chemical systems

Journal of Computational Chemistry

Volumn 31, Issue 10, 2010, Pages 2078-2086

  Nemeth K ^a,b   Challacombe, Matt ^c   Van Veenendaal, Michel ^a,b  

^a NORTHERN ILLINOIS UNIVERSITY   (United States)

^b ARGONNE NATIONAL LABORATORY   (United States)

^c LOS ALAMOS NATIONAL LABORATORY   (United States)

Author keywords

Curvilinear internal coordinates; Geometry optimization

Indexed keywords

ATOMIC ARRANGEMENT; BLACK BOXES; CARTESIAN COORDINATE; CHEMICAL SYSTEMS; GEOMETRY MANIPULATION; GEOMETRY OPTIMIZATION; GLOBAL GEOMETRY OPTIMIZATION; INTERNAL COORDINATES; ROBUST ALGORITHM;

MOLECULAR DYNAMICS; OPTIMIZATION;

COMPUTATIONAL GEOMETRY;

EID: 77953370077     PISSN: 01928651     EISSN: 1096987X     Source Type: Journal    
DOI: 10.1002/jcc.21494     Document Type: Article

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