… of earlier non-adiabatic investigations based on first derivative couplings of electronic states
… For H 3 + , the accuracy is slightly improved when also relativistic and QED effects are taken …

… and nonadiabatic couplings which provide the greatest accuracy … systems computing analytic
gradients and nonadiabatic … energy surfaces and first-derivative couplings calculated at the …

… extension of earlier non-adiabatic investigations based on first derivative couplings of electronic
… These calculations do contribute to a correct description of the molecular system without …

… Benzene and 3-hydroxychromone are used as illustrative application cases. It is shown that
non-adiabatic couplings can thus be estimated with decent accuracy in regions of significant …

… term is a vector coupling involving the first derivative of the … -chemical methods for such
systems has so far only been … because there is always exact energetic degeneracy between a …

… SOC tends to be small for systems without heavy metals, … IC in some systems. Moreover,
even though most photoexcited … Here, c HF represents the fraction of exact exchange present …

… of the model systems for which accurate quantum mechanical … For applications to “real”
molecular systems, however—ie, … only the first-derivative non-adiabatic couplings but which …

… the most accurate way of describing nonadiabatic processes, … is suited for small molecular
systems with a few nuclear … in H 3 and azobenzene and is thus promising for nonadiabatic …

… We study nonadiabatic coupling in systems of weakly interacting open-shell molecules … ,
we show that nonadiabatic couplings are represented accurately by diabatization using a recent …

… conical intersection, even when the H 3 O + cation and hydrated … a set of reliable observations
for a smaller system, rather … leading term, first-derivative coupling, are reliable in no region …