… 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 …

… 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 …

… 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 …

… to cancel the nonadiabatic coupling between the considered … is not negligible compared to
the first derivative and it may has a … Our accurate data for LiNa were communicated to several …

… the series, nonadiabatic couplings were introduced and … to produce accurate spectroscopy
(ie, accurate rovibronic … been extended to include the first derivative component required for …

… We have previously computed accurate ab initio adiabatic … that all the first derivative
nonadiabatic couplings go to zero and … H2 system, but can also be applied to other diatomic …

… as a basis for which more complicated systems can be studied. In this … Accurate rate
coefficients are required to predict the … The first derivative non-adiabatic couplings fij have a radial …

… For systems with more than a few degrees of freedom, exact … the term diabatic coupling or
electronic coupling for those in … is directly proportional to the first derivative of the free energy …