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- W4240717470 abstract "Gaussian (14s13p10d8f6g)/[10s9p5d4f3g] valence basis sets using a segmented contraction scheme have been derived for relativistic energy-consistent small-core actinide pseudopotentials of the Stuttgart-Köln variety. The present basis sets are only slightly larger than previously published (14s13p10d8f6g)/[6s6p5d4f3g] atomic natural orbital basis sets, which use a generalized contraction scheme, and achieve a similar accuracy in atomic and molecular calculations. For calibration purposes multi-configuration self-consistent field and subsequent multi-reference averaged coupled-pair functional calculations are presented for the first to fourth ionization potentials of all actinide elements. In addition, results of molecular calibration studies using the coupled-cluster singles, doubles and perturbative triples approach as well as gradient-corrected density functional theory are reported for the monohydrides, monoxides and monofluorides of actinium and lawrencium." @default.
- W4240717470 created "2022-05-12" @default.
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- W4240717470 date "2004-03-01" @default.
- W4240717470 modified "2023-10-17" @default.
- W4240717470 title "Segmented contraction scheme for small-core actinide pseudopotential basis sets" @default.
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- W4240717470 doi "https://doi.org/10.1016/j.theochem.2003.12.015" @default.
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