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Convergence difficulties in the hartree‐fock procedure for the PPP model of alternant hydrocarbons
Author(s) -
Bonačiá Vlasta,
Koutecký Jaroslav
Publication year - 2009
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560050817
Subject(s) - convergence (economics) , hartree–fock method , chemistry , computational chemistry , character (mathematics) , statistical physics , physics , mathematics , geometry , economics , economic growth
Abstract Calculations with the ppp model for alternant hydrocarbons of polyenic character, which exhibit the convergence difficulties in the usual Hartree‐Fock iterative procedure are carried out. The standard process ends in oscillations of atomic charges when the geometry deviates enough from the prediction from a single Kekulé structure. Deviations in geometry sufficient for non‐convergence can be very small.