A direct-compatible formulation of the coupled perturbed complete active space self-consistent field equations on graphical processing units

Snyder, James W.; Fales, B. Scott; Hohenstein, Edward G.; Levine, Benjamin G.; Martínez, Todd J.

doi:10.1063/1.4979844

Title: A direct-compatible formulation of the coupled perturbed complete active space self-consistent field equations on graphical processing units

Journal Article · Thu May 04 00:00:00 EDT 2017 · The Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.4979844· OSTI ID:1368756

Snyder, James W. ^[1]; Fales, B. Scott ^[2]; Hohenstein, Edward G. ^[3];

^[2];

^[1]

Department of Chemistry and the PULSE Institute, Stanford University, Stanford, California 94305, USA; SLAC National Accelerator Laboratory, Menlo Park, California 94025, USA
Department of Chemistry, Michigan State University, East Lansing, Michigan 48824, USA
Department of Chemistry and Biochemistry, The City College of New York, New York, New York 10031, USA

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Research Organization:: SLAC National Accelerator Laboratory (SLAC), Menlo Park, CA (United States)

Sponsoring Organization:: USDOE

DOE Contract Number:: AC02-76SF00515; ACI-1429830; ACI-1450179; GRFP

OSTI ID:: 1368756

Journal Information:: The Journal of Chemical Physics, Vol. 146, Issue 17; ISSN 0021-9606

Country of Publication:: United States

Language:: English

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