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Ab initio Calculations on cytosine, thymine and adenine

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Abstract

An ab initio LCAO SCF calculation has been performed in a small contracted GTO basis set on three bases of ADN. A check of the representativity of the basis set is reported for formamide and pyrrole.

Zusammenfassung

Es wurde eine ab initio LCAO-SCF-Rechnung mit einem kleinen, kontrahierten GTO-Basissatz für drei ADN-Basen durchgeführt. Eine Prüfung des Einflusses dieses Basissatzes wird für Formamid und Pyrrol beschrieben.

Résumé

Un calcul ab initio dans une petite base de gaussiennes contractée a été fait pour trois bases de l'ADN. Un calcul-test sur la representativité de la base atomique est donné sur les exemples de la formamide et du pyrrole.

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This work was supported by grant 67-00-532 of the Délégation Générale à la Recherche Scientifique et Technique (Comité de Biologie Moléculaire).

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Mely, B., Pullman, A. Ab initio Calculations on cytosine, thymine and adenine. Theoret. Chim. Acta 13, 278–287 (1969). https://doi.org/10.1007/BF00529019

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  • DOI: https://doi.org/10.1007/BF00529019

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