Q-Chem Webinar 67: Projection-based Quantum Mechanical Embedding Methods in Q-Chem
October 13th, 2022
Webinar 67 is now available for viewing!
Modeling of the environment plays an essential role in computational studies of chemical processes in realistic condensed-phase systems. Projection-based embedding theory provides a robust and formally exact approach to incorporating the environment quantum mechanically. Q-Chem Webinar 67, presented by Yuezhi Mao, discusses the theory underlying his Q-Chem implementation of the DFT-in-DFT and WFT-in-DFT embedding schemes, the techniques available for the robust partition of occupied spaces and truncation of virtual spaces in embedding calculations, and the practical aspects regarding the setup of Q-Chem inputs for different types of projection-based embedding calculations. The webinar is now available for viewing here.