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

Lee, Sebastian James Rice and Ding, Feizhi and Miller, Thomas F. and Manby, Frederick R. (2019) Analytical nuclear gradients for projection-based wavefunction-in-DFT embedding. In: 257th ACS National Meeting & Exposition, 31 March - 4 April 2019, Orlando, FL.

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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.

Item Type:Conference or Workshop Item (Paper)
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URLURL TypeDescription Website
Lee, Sebastian James Rice0000-0001-7006-9378
Miller, Thomas F.0000-0002-1882-5380
Manby, Frederick R.0000-0001-7611-714X
Additional Information:© 2019 American Chemical Society.
Record Number:CaltechAUTHORS:20190325-090809755
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Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:94097
Deposited By: Tony Diaz
Deposited On:25 Mar 2019 16:12
Last Modified:09 Mar 2020 13:18

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