Analytic first derivatives of floating occupation molecular orbital-complete active space configuration interaction on graphical processing units-Reference-Cited by-同舟云学术

Analytic first derivatives of floating occupation molecular orbital-complete active space configuration interaction on graphical processing units

Published:2015-07-07 Issue:1 Volume:143 Page:014111
ISSN:0021-9606
Container-title:The Journal of Chemical Physics
language:en
Short-container-title:The Journal of Chemical Physics

Author:

Hohenstein Edward G.¹²,Bouduban Marine E. F.¹²³,Song Chenchen¹²,Luehr Nathan¹²^ORCID,Ufimtsev Ivan S.¹²,Martínez Todd J.¹²

Affiliation:

1. Department of Chemistry and the PULSE Institute, Stanford University, Stanford, California 94305, USA

2. SLAC National Accelerator Laboratory, Menlo Park, California 94025, USA

3. Group for Photochemical Dynamics, Institute of Chemical Sciences and Engineering, École Polytechnique Fédérale de Lausanne, CH-1015 Lausanne, Switzerland

Funder

Department of Energy

Dragon Bleu Foundation

EPFL-WISH Foundation

NVIDIA

Publisher

AIP Publishing

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://aip.scitation.org/doi/pdf/10.1063/1.4923259

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5. Photodynamics in Complex Environments: Ab Initio Multiple Spawning Quantum Mechanical/Molecular Mechanical Dynamics

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