2024
DOI: 10.1039/d4fd00036f
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Orbital optimisation in xTC transcorrelated methods

Daniel Kats,
Evelin M. C. Christlmaier,
Thomas Schraivogel
et al.

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...

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