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• W2024483798 abstract "The analytic calculation of first-order properties has been implemented in the DALTON program at the level of explicitly correlated second-order Moller-Plesset perturbation theory (MP2-R12). The implementation has been accomplished for MP2-R12 theory based on standard approximations A, A', and B, using an auxiliary basis for the resolution-of-the-identity approximation, with and without a frozen core. MP2-R12 first-order molecular properties have been calculated analytically for a few small test molecules. For BH and HF, the MP2-R12 results were supplemented with explicitly correlated coupled-cluster calculations (but at this level from numerical derivatives) including vibrational and relativistic corrections." @default.
• W2024483798 created "2016-06-24" @default.
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• W2024483798 date "2005-06-01" @default.
• W2024483798 modified "2023-09-26" @default.
• W2024483798 title "Analytic calculation of first-order molecular properties at the explicitly correlated second-order Møller–Plesset level: Basis-set limits for the molecular quadrupole moments of BH and HF" @default.
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• W2024483798 doi "https://doi.org/10.1063/1.1924591" @default.
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