Projection-based wavefunction-in-density 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 calculations, the lack of analytical nuclear gradients within this framework has prevented the efficient exploration of potential energy surfaces. Here, we present the derivation, implementation, and numerical demonstration of analytical nuclear gradients. We illustrate the application of projection-based WF-in-DFT gradients on a number of simple systems with the aim to model reaction pathways of organometallic catalysts. We will demonstrate the utility of these analytical gradients on a diverse set of transition-metal coordination reactions.

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

2019 Spring National Meeting

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