A method of calculation of nuclear shieldings, in which localized molecular orbitals
associated with inner shell, bonding orbitals, and lone pairs have unique origins
for the calculation of diamagnetic
terms. With this method, satisfactory estimates of NMR
chemical shifts for elements in the first and second rows can be achieved in ab initio
calculations with basis sets of moderate size provided sufficiently accurate molecular
geometries are used.
IUPAC. Compendium of Chemical Terminology, 2nd ed. (the "Gold Book"). Compiled by
A. D. McNaught and A. Wilkinson. Blackwell Scientific Publications, Oxford (1997).
XML on-line corrected version: http://goldbook.iupac.org (2006-) created by M. Nic,
J. Jirat, B. Kosata; updates compiled by A. Jenkins. ISBN 0-9678550-9-8. https://doi.org/10.1351/goldbook