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Direct minimization of the hartree‐fock energy for alternant open shell molecules in the PPP model
Author(s) -
KouteckÝ Jaroslav,
BonaC̆iÓKouteckÝ Vlasta
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.560060618
Subject(s) - open shell , hartree–fock method , energy minimization , minification , shell (structure) , computational chemistry , eulerian path , chemistry , atomic physics , molecular physics , physics , statistical physics , mathematical physics , mathematics , materials science , mathematical optimization , lagrangian , composite material
The Hartree‐Fock energy expression for open‐shell alternant systems in the ppp model is expressed in terms of generalized Eulerian angles as independent variables. Various hf electronic distributions for one molecular geometry can be easily obtained by the direct minimization method.