Abstract: Quantum-mechanical/molecular-mechanical (QM/MM) free energy simulations have been shown to be a valuable tool to accurately model chemical processes in bimolecular systems. However, the high computational cost of ab initio QM/MM free energy simulations limits the routine application of the method. This webinar presents a software package QMHub, which is designed to perfo…

I am currently conducting binding energy calculations using Q-Chem. Specifically, I have computed the ground-state energy of a TMEDA molecule with an additional proton (forming a positively charged ion) using CCSD(T). Additionally, I have computed the excited-state energies of the TMEDA molecule using both EOM-CCSD(FT) and EOM-CCSD(DT) methods. The energy difference between the exc…