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Dyall relativistic 5z basis sets for the p-block elements

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Zenodo2026-02-11 更新2026-05-26 收录
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This zip file contains the files of exponents of the quintuple-zeta (5z) basis sets for the elements of the p block, given in the format required by the Dirac program. The elements covered are B - Ne, Al - Ar, Ga - Kr, In - Xe, Tl - Rn, Nh - Og. Three types of basis set are provided. The dyall.v5z basis sets include correlating functions for the valence shell only (ns and np, where n is the principal quantum number). The dyall.cv5z basis sets include correlating functions for the n and n-1 shells, and the dyall.ae5z basis sets include correlating functions for all shells. In addition, diffuse functions are added to these in the dyall.av5z, dyall.acv5z, and dyall.aae5z basis sets. The 4p_element_fix version fixes duplicate i exponents for the 4p elements by replacing the first of the two with the correct value.

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Zenodo
创建时间:
2026-02-06
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