Methods for geometry optimization of large molecules. I. An O(N2) algorithm for solving systems of linear equations for the transformation of coordinates and forces

Journal of Chemical Physics

Volumn 109, Issue 17, 1998, Pages 7100-7104

  Farkas, Ödön ^a   Schlegel, H Bernhard ^a  

^a WAYNE STATE UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ALGORITHMS; COMPUTATIONAL GEOMETRY; EIGENVALUES AND EIGENFUNCTIONS; LINEAR EQUATIONS; MATHEMATICAL TRANSFORMATIONS; MATRIX ALGEBRA; MOLECULAR DYNAMICS; MOLECULAR SPECTROSCOPY; MOLECULAR VIBRATIONS; OPTIMIZATION; QUANTUM THEORY; VECTORS;

COORDINATE TRANSFORMATIONS; MOLECULAR GEOMETRY OPTIMIZATION; MOLECULAR MECHANICS; QUANTUM CHEMICAL METHOD; RATIONAL FUNCTION OPTIMIZATION;

MOLECULAR STRUCTURE;

EID: 0032209189     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.477393     Document Type: Article

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