Analytical gradients of the state-average complete active space self-consistent field method with density fitting.
about
A direct-compatible formulation of the coupled perturbed complete active space self-consistent field equations on graphical processing units.Complete-active-space second-order perturbation theory (CASPT2//CASSCF) study of the dissociative electron attachment in canonical DNA nucleobases caused by low-energy electrons (0-3 eV).Different conical intersections control nonadiabatic photochemistry of fluorene light-driven molecular rotary motor: A CASSCF and spin-flip DFT study.Communication: An efficient approach to compute state-specific nuclear gradients for a generic state-averaged multi-configuration self consistent field wavefunction.
P2860
Analytical gradients of the state-average complete active space self-consistent field method with density fitting.
description
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name
Analytical gradients of the st ...... d method with density fitting.
@en
Analytical gradients of the st ...... d method with density fitting.
@nl
type
label
Analytical gradients of the st ...... d method with density fitting.
@en
Analytical gradients of the st ...... d method with density fitting.
@nl
prefLabel
Analytical gradients of the st ...... d method with density fitting.
@en
Analytical gradients of the st ...... d method with density fitting.
@nl
P2860
P50
P356
P1476
Analytical gradients of the st ...... d method with density fitting.
@en
P2093
Francesco Aquilante
P2860
P304
P356
10.1063/1.4927228
P407
P577
2015-07-01T00:00:00Z