On the need of precision in the calculation of LCAO density matrix of polymers

Joseph Delhalle

doi:10.1002/qua.560080207

On the need of precision in the calculation of LCAO density matrix of polymers

Joseph Delhalle

Unite de recherche en physiologie moleculaire

Résultats de recherche: Contribution à un journal/une revue › Article

Résumé

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.

langue originale	Anglais
Pages (de - à)	201-208
Nombre de pages	8
journal	International Journal of Quantum Chemistry
Volume	8
Numéro de publication	2
Les DOIs	https://doi.org/10.1002/qua.560080207
Etat de la publication	Publié - 1974

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10.1002/qua.560080207

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title = "On the need of precision in the calculation of LCAO density matrix of polymers",

abstract = "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.",

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JO - International Journal of Quantum Chemistry

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On the need of precision in the calculation of LCAO density matrix of polymers

Résumé

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