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NMR shift
The theory behind paratec's calculation of NMR chemical shifts can be found in the paper by:
Chris Pickard and Francesco Mauri Phys. Rev. B 63, 245101 (2001 )
The following two papers provide further information
Gregor, Mauri, Car J. Chem Phys (1999) (GMC)
Mauri, Pfrommer, Louie PRL (1996) (MPL)
Valid for insulators only, spin polarized and non-spin polarized
Subsections
Jonathan Yates
2001-05-10