Time: THU, OCT 28, 2021 10:00 AM - 11:00 AM PDT
Watch here: Webinar 58: "Geometry optimizations and AIMD simulations of molecules under pressure" - YouTube
Abstract
Applying hydrostatic pressure to molecules in, e.g., diamond anvil cells leads to a number of remarkable effects, including the possible initiation of chemical reactions. Q-Chem features several methods for geometry optimizations and ab initio Molecular Dynamics (AIMD) simulations of molecules under hydrostatic pressure that have been introduced within the past two years. This webinar gives an overview of the implemented methods and the effects that can be calculated, using both static and dynamic calculations.