Journal of Chemical Theory and Computation· 2014Q1
Segmented Contracted Basis Sets Optimized for Nuclear Magnetic Shielding
- 364citations
- Q1SCImago
- 2014year
Short summary
New pcSseg-n basis sets offer a computationally efficient way to calculate nuclear magnetic shielding constants for elements H-Kr, outperforming previous general contracted sets.
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RadiationPhysics and Astronomy