HAL (France)
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Robustness and reliability of different CASPT2 flavors for nonadiabatic molecular dynamics
Nonadiabatic molecular dynamics (NAMD) simulations are highly sensitive to the underlying electronic structure description. Within the complete active space second-order perturbation theory (CASPT2) framework, several multistate formulations, namely, multistate (MS)-, extended multistate (XMS)-, and
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