Q-Chem Webinar 27

A Few Hidden Features in Q-Chem for Geometry Optimization, Wavefunction Analysis and QM/MM Calculations

Prof. Yihan Shao
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.  


Abstract

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. 

Supporting Material