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

We recently presented an algorithm for state-averaged complete active space self-consistent field (SA-CASSCF) orbital optimization that capitalizes on sparsity in the atomic orbital basis set to reduce the scaling of computational effort with respect to molecular size. Here, we extend those algorith...

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Veröffentlicht in:	The Journal of chemical physics 2015-10, Vol.143 (15), p.154107-154107
Hauptverfasser:	Snyder, Jr, James W, Hohenstein, Edward G, Luehr, Nathan, Martínez, Todd J
Format:	Artikel
Sprache:	eng
Schlagworte:	Algorithms Computation Coupling (molecular) Graphics processing units Scaling
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