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

Journal Article · Tue Jul 07 00:00:00 EDT 2015 · The Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.4923259· OSTI ID:1261120

Hohenstein, Edward G. ^[1]; Bouduban, Marine E. F. ^[2]; Song, Chenchen ^[1]; Luehr, Nathan  ^[1]; Ufimtsev, Ivan S. ^[1]; Martínez, Todd J. ^[1]

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1. Department of Chemistry and the PULSE Institute, Stanford University, Stanford, California 94305, USA; SLAC National Accelerator Laboratory, Menlo Park, California 94025, USA
2. Department of Chemistry and the PULSE Institute, Stanford University, Stanford, California 94305, USA; SLAC National Accelerator Laboratory, Menlo Park, California 94025, USA; Group for Photochemical Dynamics, Institute of Chemical Sciences and Engineering, École Polytechnique Fédérale de Lausanne, CH-1015 Lausanne, Switzerland

• Research Organization: SLAC National Accelerator Lab., Menlo Park, CA (United States)
• Sponsoring Organization: USDOE
• DOE Contract Number: AC02-76SF00515; Fellowship; Graduate Fellowship
• OSTI ID: 1261120
• Journal Information: The Journal of Chemical Physics, Vol. 143, Issue 1; ISSN 0021-9606
• Country of Publication: United States
• Language: English