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Molecular Physics
An International Journal at the Interface Between Chemistry and Physics
Volume 118, 2020 - Issue 19-20: Special Issue of Molecular Physics in Honour of Jürgen Gauss
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Research Articles

An approximation strategy to compute accurate initial density matrices for repeated self-consistent field calculations at different geometries

É. Polacka Laboratoire de Mathématiques de Besançon, UMR CNRS 6623, Université Bourgogne Franche-Comté, Besançon, FranceView further author information
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A. Mikhalevb Center for Computational Engineering Science, RWTH Aachen University, Aachen, GermanyView further author information
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G. Dussona Laboratoire de Mathématiques de Besançon, UMR CNRS 6623, Université Bourgogne Franche-Comté, Besançon, FranceView further author information
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B. Stammb Center for Computational Engineering Science, RWTH Aachen University, Aachen, GermanyORCID Iconhttps://orcid.org/0000-0003-3375-483XView further author information
ORCID Icon &
F. Lipparinic Dipartimento di Chimica e Chimica Industriale, Univeristà di Pisa, Pisa, ItalyCorrespondence[email protected]
ORCID Iconhttps://orcid.org/0000-0002-4947-3912View further author information
ORCID Icon
Article: e1779834 | Received 25 Mar 2020, Accepted 03 Jun 2020, Published online: 22 Jun 2020

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