Q-Chem Webinar 27
A Few Hidden Features in Q-Chem for Geometry Optimization, Wavefunction Analysis and QM/MM Calculations
Presented by Prof. Yihan Shao on
Dr. Yihan Shao worked at Q-Chem from 2002 to 2016. Afterwards, he moved to the University of Oklahoma, where his research group continues developing QM/MM methodology.
In this talk, we will cover a few "hidden" features of Q-Chem:
- restrained geometry optimization and restrained potential energy surface scan;
- the computation of electrostatic-potential-fitted charges (ESP and RESP) in DFT and TDDFT calculations;
- component decomposition of TDDFT excitation energies;
- multiple-environment single-system (MESS-QM/MM) calculations.