A multidimensional driver for quantum chemistry program mopac

Computers and Chemistry

Volumn 21, Issue 1, 1997, Pages 35-44

  Černohorský, Martin ^a   Kutý, Michal ^a   Koča, Jaroslav ^a  

^a MASARYK UNIVERSITY   (Czech Republic)

Author keywords

Diels Alder reaction of ethene and butadiene; Energy surface; Reaction path; Semiempirical method; t butyl halide

Indexed keywords

APPROXIMATION THEORY; CALCULATIONS; CHEMICAL REACTIONS; GEOMETRY; GRAPH THEORY; MATHEMATICAL MODELS; OPTIMIZATION; QUANTUM THEORY; SUBROUTINES;

DIELS-ALDER REACTION; ENERGY SURFACE; MULTIDIMENSIONAL LINEAR DRIVING; POTENTIAL ENERGY HYPERSURFACE; QUANTUM CHEMISTRY; SEMIEMPIRICAL METHOD; SOFTWARE PACKAGE MOPAC; TRANSITION STATES;

COMPUTER SOFTWARE;

EID: 0030735466     PISSN: 00978485     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0097-8485(96)00004-6     Document Type: Article

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