DFTBaby: A software package for non-adiabatic molecular dynamics simulations based on long-range corrected tight-binding TD-DFT(B)
Keywords: نیمه تجربی; Tight-binding DFT; Semiempirical; Surface hopping; Non-adiabatic molecular dynamics; Analytic gradients of excited states; Long-range correction; Charge transfer; Fluorene;