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20182023
most citedConfiguration Interaction Singles with Spin-Orbit Coupling: Constructing Spin-Adiabatic States and Their Analytical Nuclear Gradients

16 citations · 19 across the 4 of their papers we have counts for

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physics.chem-ph2018

Analytic energy gradients for variational two-electron reduced-density matrix methods within the density-fitting approximation

J. Wayne Mullinax, Evgeny Epifanovsky, Gergely Gidofalvi +1

Analytic energy gradients are presented for a variational two-electron reduced-density-matrix-driven complete active space self-consistent field (v2RDM-CASSCF) procedure that emplo…

physics.chem-ph2018★ 16 cited

Configuration Interaction Singles with Spin-Orbit Coupling: Constructing Spin-Adiabatic States and Their Analytical Nuclear Gradients

Nicole Bellonzi, Gregory Medders, Evgeny Epifanovsky +1

For future use in modeling photoexcited dynamics and intersystem crossing, we calculate spin-adiabatic states and their analytical nuclear gradients within CIS the- ory. These ener…