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Partial optimization of large molecules and clusters
Author(s) -
Head John D.
Publication year - 1990
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.540110108
Subject(s) - cartesian coordinate system , log polar coordinates , bipolar coordinates , orthogonal coordinates , elliptic coordinate system , curvilinear coordinates , set (abstract data type) , generalized coordinates , metric (unit) , displacement (psychology) , coordinate system , ellipsoidal coordinates , computer science , physics , mathematics , geometry , classical mechanics , engineering , psychotherapist , programming language , psychology , operations management
By examining the displacement coordinate metric three modes of constrained optimization for large molecules and clusters are suggested. The first method corresponds to a conventional optimization using internal coordinates. The second mode has applications with respect to both internal and cartesian coordinates. The final mode is particularly interesting because it can result in computational savings. A mixture of both internal and cartesian coordinates is specified where these coordinates are usually a subset of the molecules or clusters total coordinate set. In the optimization only a subset of the energy derivatives need be evaluated reducing the computational effort associated with the gradient calculation.