Density functional theory for molecular and periodic systems using density fitting and continuous fast multipole method: Analytical gradients.

Lazarski, Roman; Burow, Asbjörn Manfred; Grajciar, Lukás; Sierka, Marek.

Afiliação

Lazarski R; Otto-Schott-Institut für Materialforschung (OSIM), Friedrich-Schiller-Universität Jena, Löbdergraben 32, Jena, D-07743, Germany.
Burow AM; Department of Chemistry, Chair of Theoretical Chemistry, University of Munich (LMU), Butenandtstrasse 7, Munich, D-81377, Germany.
Grajciar L; Otto-Schott-Institut für Materialforschung (OSIM), Friedrich-Schiller-Universität Jena, Löbdergraben 32, Jena, D-07743, Germany.
Sierka M; Otto-Schott-Institut für Materialforschung (OSIM), Friedrich-Schiller-Universität Jena, Löbdergraben 32, Jena, D-07743, Germany. marek.sierka@uni-jena.de.

J Comput Chem ; 37(28): 2518-26, 2016 10 30.

Article em En | MEDLINE | ID: mdl-27555218