Transcorrelated methods applied to second row elements

We explore the applicability of the transcorrelated method to the elements in the second row of the periodic table. We use transcorrelated Hamiltonians in conjunction with full configuration interaction quantum Monte Carlo and coupled cluster techniques to obtain total energies and ionization potentials, investigating their dependence on the nature and size of the basis sets used. Transcorrelation accelerates convergence to the complete basis set limit relative to conventional approaches, and chemically accurate results can generally be obtained with the cc-pVTZ basis, even with a frozen Ne core in the post-Hartree-Fock treatment.

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Publication Details

Journal
The Journal of Chemical Physics
Published
2025-02-13
DOI
https://doi.org/10.1063/5.0246422
Citations
2
Primary Topic
Advanced Chemical Physics Studies
Type
article
Field-Weighted Citation Impact
2.49
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article

Transcorrelated methods applied to second row elements

J. Philip Haupt, Maria-Andreea Filip, Daniel Kats, Pablo López Ríos et al.
2 citations
The Journal of Chemical Physics
Advanced Chemical Physics Studies
2.49
article

Transcorrelated methods applied to second row elements

J. Philip Haupt, Maria-Andreea Filip, Daniel Kats, Pablo López Ríos, Evelin Martine Corvid Christlmaier, Ali Alavi
article en
2 citations

Abstract

We explore the applicability of the transcorrelated method to the elements in the second row of the periodic table. We use transcorrelated Hamiltonians in conjunction with full configuration interaction quantum Monte Carlo and coupled cluster techniques to obtain total energies and ionization potentials, investigating their dependence on the nature and size of the basis sets used. Transcorrelation accelerates convergence to the complete basis set limit relative to conventional approaches, and chemically accurate results can generally be obtained with the cc-pVTZ basis, even with a frozen Ne core in the post-Hartree-Fock treatment.

The Journal of Chemical PhysicsVol. 162(6)
University of Cambridge (GB), Max Planck Institute for Solid State Research (DE)
Affordable and clean energy
Openalex Percentile: Top 13%
Advanced Chemical Physics Studies
2.49
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