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Geometry optimization using symmetry coordinates
Author(s) -
Kondo H.,
Jaffé H. H.,
Lee H. Y.,
Welsh William J.
Publication year - 1984
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.540050111
Subject(s) - symmetry (geometry) , series (stratigraphy) , quadratic equation , geometry , energy minimization , acceleration , physics , mathematics , classical mechanics , quantum mechanics , paleontology , biology
The use of symmetry coordinates ( SC ) in geometry optimization is discussed. A computer program incorporating the use of sc, together with analytical calculation of the gradient and quadratic acceleration, is described. Also reported are careful test results on a series of small molecules and typical results with a long series of molecules up to quite large size (40–60 atoms).