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Transcorrelated methods applied to second row elements
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DOI：10.1063/5.0246422.png)
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摘要
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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. (c) 2025 Author(s). All article content, except where otherwise noted, is licensed under a Creative Commons Attribution-NonCommercial 4.0 International (CC BY-NC) license (https://creativecommons.org/licenses/by-nc/4.0/).
Keyword:
GROUND-STATE
CORRELATION CUSP
WAVE-FUNCTIONS
BASIS-SETS
TERMS
ENERGIES
CARE
SYSTEMS
HELIUM
期刊
IF:
3.1
论文数:
7.2W
被引数:
23.2W
机构
引用论文
NECI: N-Electron Configuration Interaction with an emphasis on state-of-the-art stochastic methods
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