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URL: https://pubs.rsc.org/en/content/articlelanding/2024/fd/d4fd00036f

⇱ Orbital optimisation in xTC transcorrelated methods - Faraday Discussions (RSC Publishing)


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From the journal:

Faraday Discussions


Orbital optimisation in xTC transcorrelated methods

Author affiliations

* Corresponding authors

a Max Planck Institute for Solid State Research, Heisenbergstr. 1, 70569 Stuttgart, Germany
E-mail: d.kats@fkf.mpg.de

Abstract

We present a combination of the bi-orthogonal orbital optimisation framework with the recently introduced xTC version of transcorrelation. This allows us to implement non-iterative perturbation based methods on top of the transcorrelated Hamiltonian. Additionally, the orbital optimisation influences results of other truncated methods, such as the distinguishable cluster with singles and doubles. The accuracy of these methods in comparison to standard xTC methods is demonstrated, and the advantages and disadvantages of the orbital optimisation are discussed.

This article is Open Access
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Associated articles

Article information

Article type
Paper
Submitted
26 Feb 2024
Accepted
11 Apr 2024
First published
11 Apr 2024
Faraday Discuss., 2024,254, 382-401
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Orbital optimisation in xTC transcorrelated methods

D. Kats, E. M. C. Christlmaier, T. Schraivogel and A. Alavi, Faraday Discuss., 2024, 254, 382 DOI: 10.1039/D4FD00036F

This article is licensed under a Creative Commons Attribution 3.0 Unported Licence. You can use material from this article in other publications without requesting further permissions from the RSC, provided that the correct acknowledgement is given.

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