Q-Chem Webinar 71

Development of NEO Methods in Q-Chem 6

Presented by Mathew Chow on 2023-08-24

Mathew Chow received his B.Sc. in chemistry from the University of Pittsburgh in 2020 and is currently pursuing a Ph.D. in Professor Sharon Hammes-Schiffer’s group at Yale University. He has contributed to the development of multiscale approaches such as the polarizable continuum model (PCM) and the hybrid quantum mechanical/molecular mechanical (QM/MM) approach within the nuclear-electronic orbital (NEO) framework. He was involved in last year’s Summer at Q-Chem internship to implement NEO-PCM, and his current research focus is on simulating coupled nuclear-electronic quantum dynamics in heterogeneous environments using NEO-QM/MM approaches.

Abstract

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