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Calculations of chemical shieldings: Theory and applications

โœ Scribed by Facelli, Julio C.


Publisher
John Wiley and Sons
Year
2004
Tongue
English
Weight
308 KB
Volume
20A
Category
Article
ISSN
1043-7347

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Results are presented for NMR shielding constant calculations in the framework of uncoupled density functional theory with two different choices of the gauge origins for molecular orbitals. The calculations were carried out using a modified version of the program dehlon. The approaches presented arc

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## The effects of including correlation in the calculation of phosphorus nuclear magnetic resonance (NMR) chemical shielding has been investigated for a variety of molecules in the Hartree-Fock, second-order Mder-Plesset (MP2), and estimated infinite-order Merller-Plesset theory ab initio approaches