Hi everyone, We are currently attempting to do a TD-DFT scan for a molecule and examining the energy of each of the excited states as a function of the bond distance. While Q-Chem print the states in order of energy, there are a great number of crossings within the constraints of the scan. Is there a way to have the program print the states in a manner such that the state 1 always…

Hello everyone, I was performing a TDDFT/EFP/PCM calculation for a system with the first solvation shell. The results seem that the solvation effect is being counted twice, that is, EFP+PCM instead of EFP/PCM. I have read a paper on the implementation and it says in Bandyopadhyay et al 2002: " Recall that in the EFP/PCM approach the molecular cavity is obtained in terms of a gene…