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• W2017764863 abstract "Spin-orbit interaction in ab initio calculations using effective core potentials is usually treated with pseudo-spin-orbit-operators, which are fitted on relativistic all-electron data. This procedure has been applied successfully for many systems. However, in combination with all-electron calculations, a recently developed atomic mean-field spin-orbit code succeeded in reproducing spectroscopic data with high accuracy. We propose a new way to combine these approaches in order to benefit from their conceptual and computational advantages. We present applications on two experimentally and/or theoretically well-known atomic systems, platinum and thallium, to prove the validity and precision of this new ansatz." @default.
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• W2017764863 date "1998-04-01" @default.
• W2017764863 modified "2023-10-03" @default.
• W2017764863 title "On the combination of ECP-based CI calculations with all-electron spin-orbit mean-field integrals" @default.
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• W2017764863 doi "https://doi.org/10.1016/s0009-2614(98)00121-3" @default.
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