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- W2040376034 abstract "Gauge origin independent calculations of nuclear magnetic shielding tensors are carried out inside the formalism of the continuous transformation of the origin of the current density leading to formal annihilation of its diamagnetic contribution (CTOCD-DZ). We employ the unrelaxed linear response approach with a hierarchy of different coupled cluster methods in order to assess the importance of the level of approximation in the coupled cluster expansion. The basis set dependence of the computed nuclear magnetic shielding constants is also analyzed in the series of correlation consistent basis sets, with the aim of designing optimized basis sets of relatively small size." @default.
- W2040376034 created "2016-06-24" @default.
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- W2040376034 date "2010-01-01" @default.
- W2040376034 modified "2023-10-18" @default.
- W2040376034 title "Assessment of the CTOCD-DZ method in a hierarchy of coupled cluster methods" @default.
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- W2040376034 doi "https://doi.org/10.1039/b925241j" @default.
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