Open AccessConformational properties of molecules by ab initio quantum mechanical energy minimization.
Author(s) -
L. G. Pedersen
Publication year - 1985
Publication title -
environmental health perspectives
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 2.257
H-Index - 282
eISSN - 1552-9924
pISSN - 0091-6765
DOI - 10.1289/ehp.8561185
Subject(s) - ab initio , quantum , energy minimization , molecule , minification , computational chemistry , energy (signal processing) , quantum chemistry , ab initio quantum chemistry methods , statistical physics , chemistry , chemical physics , computer science , physics , quantum mechanics , supramolecular chemistry , programming language
The recent literature on the determination of minimum energy conformations by ab initio quantum mechanical techniques is reviewed. The availability of computer-coded analytical first and second derivatives of the Hartree-Fock energy makes possible calculations that will be of significant assistance in structure determination of molecules. A short review of recent progress in empirical energy minimization and molecular dynamics is provided.