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Fast geometry optimization using a modified extended Hückel method: Results for molecules containing H, C, N, O, and F
Author(s) -
Dixon Steven L.,
Jurs Peter C.
Publication year - 1994
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.540150706
Subject(s) - mndo , parameterized complexity , physics , computational chemistry , molecule , chemistry , mathematics , geometry , quantum mechanics , combinatorics
A semiempirically parameterized version of the extended Hückel molecular orbital method has been combined with an efficient quasi‐Newton Broyden‐Fletcher‐Goldfarb‐Shannon (BFGS) optimization algorithm to obtain accurate geometries for compounds containing H, C, N, O, and F. The requirement of only one matrix diagonalization per energy evaluation makes the EHNDO (Extended Hückel Neglect of Differential Overlap) method faster than semiempirical Hartree–Fock NDDO methods such as MNDO, AM1, and PM3. Geometrical results for EHNDO appear to be as good as or better than results for the widely used AM1 technique, and geometry optimization for EHNDO also requires only a fraction of the time. © 1994 by John Wiley & Sons, Inc.