An atomic orbital-based formulation of analytical gradients and nonadiabatic coupling vector elements for the state-averaged complete active space self-consistent field method on graphical processing units

Journal Article · Wed Oct 21 00:00:00 EDT 2015 · The Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.4932613· OSTI ID:1257436

Snyder, James W. ^[1]; Hohenstein, Edward G. ^[1]; Luehr, Nathan  ^[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

• Research Organization: SLAC National Accelerator Lab., Menlo Park, CA (United States)
• Sponsoring Organization: USDOE
• DOE Contract Number: ACI-1450179; Graduate Fellowship; NSSEFF; AC02-76SF00515
• OSTI ID: 1257436
• Journal Information: The Journal of Chemical Physics, Vol. 143, Issue 15; ISSN 0021-9606
• Country of Publication: United States
• Language: English