While there are ground state equilibrium and excited state non-equilibrium solvent approaches, it is confusing for these reasons: a default tddft/pcm calculations seems to lead to a LR-response to solvation, no state specific correction or fast solvent response it seems that state specific approach is only possible during non-equilibrium solvation which results in 0th order and p…

The print out after the SCF cycle in an excited state calculation (ADC/CCSD etc), gives set of EFP energies. One of the terms is particularly confusing: EFP CORRECTION TO SCF ENERGY 0.104878 Which is calculated here as the sum of all efp energy terms except the “POLARIZATION ENERGY” in the printout. This is confusing, since the efp correction is something that can not be …

Can someone knowledgable on transition dipole moment calculations help me understand if this means something important or not? I am running TDDFT excited-state optimizations of a small molecule (indole). I want to use the TDM vector to identify a state as the optimization progresses. However sometimes the TDM will suddenly change to be be diametrically opposite what it was a…