Transcorrelated Methods Applied to Second Row Elements
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arXiv
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| Hauptverfasser: | , , , , , |
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| Format: | Preprint |
| Veröffentlicht: |
2024
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| _version_ | 1866917829124554752 |
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| author | Filip, Maria-Andreea Ríos, Pablo López Haupt, J. Philip Christlmaier, Evelin Martine Corvid Kats, Daniel Alavi, Ali |
| author_facet | Filip, Maria-Andreea Ríos, Pablo López Haupt, J. Philip Christlmaier, Evelin Martine Corvid Kats, Daniel Alavi, Ali |
| contents | 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 ionisation 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. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2411_03175 |
| institution | arXiv |
| publishDate | 2024 |
| record_format | arxiv |
| spellingShingle | Transcorrelated Methods Applied to Second Row Elements Filip, Maria-Andreea Ríos, Pablo López Haupt, J. Philip Christlmaier, Evelin Martine Corvid Kats, Daniel Alavi, Ali Chemical Physics 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 ionisation 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. |
| title | Transcorrelated Methods Applied to Second Row Elements |
| topic | Chemical Physics |
| url | https://arxiv.org/abs/2411.03175 |