Premium
Direct calculation of density matrices: Natural orbitals and occupation numbers of model conjugated molecules
Author(s) -
Imai Ren,
Chen TsungTai,
Simons Jack
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.560080837
Subject(s) - atomic orbital , natural bond orbital , wave function , molecule , conjugated system , density matrix , molecular orbital , computational chemistry , matrix (chemical analysis) , linear combination of atomic orbitals , density functional theory , atomic physics , chemistry , molecular physics , physics , electron , quantum mechanics , quantum , nuclear magnetic resonance , polymer , chromatography
The occupation numbers and natural orbitals of several model π‐electron molecules are presented and analyzed, which are directly calculated by employing a theory developed earlier by one of the authors. Computational details are discussed briefly, and the errors which arise in our calculations are estimated through a comparison with the density matrix of a full configuration interaction wave function for the pyridine molecule.