Q-Chem Webinar 71: Development of NEO Methods in Q-Chem 6

August 16th, 2023

The 71st Q-Chem Webinar was presented on August 24, 2023 by Mathew Chow, and is now available for viewing here.

Image of Mathew Chow

Nuclear quantum effects such as zero-point energy and nuclear density delocalization are important in a variety of applications in chemistry and biology. The nuclear-electronic orbital (NEO) approach is a multicomponent quantum chemistry method capable of capturing significant nuclear quantum effects in a conceptually attractive and computationally efficient manner. By treating key nuclei, usually protons, quantum mechanically, the NEO method incorporates nuclear quantum effects and non-Born-Oppenheimer effects directly into geometry optimizations, energies, and molecular dynamics.

In this talk, which builds off of the earlier Q-Chem Webinar talk presented by Dr. Zhen (Coraline) Tao on NEO methods, Mathew Chow (Yale University) will be discussing new features available in Q-Chem 6, with a focus on NEO-PCM and NEO-QM/MM approaches. He will also provide examples on how to initiate a NEO Q-Chem job. Finally, he will discuss NEO methods that are currently being implemented in Q-Chem and will soon be made available.