Analytical nuclear gradients for projection-based wavefunction-in-DFT embedding

Abstract

Projection-based wavefunction-in-d. functional theory (WF-in-DFT) embedding provides a simple framework for embedding WF theories within DFT. It has been successfully used to retain the high accuracy of WF methods while still benefitting from the low cost of DFT. Even though this method has performed well for single-point energy calcns., the lack of anal. nuclear gradients within this framework has prevented the efficient exploration of potential energy surfaces. Here, we present the derivation, implementation, and numerical demonstration of anal. nuclear gradients. We illustrate the application of projection-based WF-in-DFT gradients on a no. of simple systems with the aim to model reaction pathways of organometallic catalysts. We will demonstrate the utility of these anal. gradients on a diverse set of transition-metal coordination reactions.