遇见数据集

Basis sets for the 1s2 ground states of two-electron rare gas ions

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Zenodo2021-12-10 更新2026-05-25 收录
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This file contains the exponents of Gaussian basis functions optimized in the Dirac-Coulomb approximation for the two-electron ions of the rare gases, He, Ne, Ar, Kr, Rn, and Og. The basis sets are of double-zeta (2z) to septuple-zeta (7z) quality, and include correlating sets:1p (2z), 2p1d (3z), 3p2d1f (4z), 4p3d2f1g (5g), 5p4d3f2g1h (6z), and 6p5d4f3g2h1i (7z). The basis sets are included with the DIRAC program.

本数据集收录了稀有气体双电子离子(He、Ne、Ar、Kr、Rn及Og)在狄拉克-库仑近似(Dirac-Coulomb approximation)下优化得到的高斯基函数(Gaussian basis functions)的指数参数。该基组涵盖双ζ(double-zeta, 2z)至七ζ(septuple-zeta,7z)不同品质的基组,并包含各类关联基组:1p(2z)、2p1d(3z)、3p2d1f(4z)、4p3d2f1g(5g)、5p4d3f2g1h(6z)以及6p5d4f3g2h1i(7z)。此类基组已集成于DIRAC程序中。

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Zenodo
创建时间:
2021-12-10
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