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On the need of precision in the calculation of the LCAO density matrix of polymers
Author(s) -
Delhalle J.
Publication year - 1974
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.560080207
Subject(s) - polymer , matrix (chemical analysis) , point (geometry) , linear combination of atomic orbitals , density matrix , statistical physics , biological system , materials science , computational chemistry , chemistry , physics , mathematics , density functional theory , quantum mechanics , composite material , geometry , basis set , quantum , biology
In this paper, we point out how the precision of the LCAO density matrix elements of polymers may affect the computed properties. We propose to use a more adapted approach in order to evaluate these quantities.