Preferred Label : individual gauge for localized orbitals;
Detailed label : individual gauge for localized orbitals (IGLO);
IUPAC acronym : IGLO; NMR;
IUPAC definition : 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 and paramagnetic terms. With this method, satisfactory
estimates of NMR chemical shifts for elements in the first and second rows can be
achieved in i ab initio /i calculations with basis sets of moderate size provided
sufficiently accurate molecular geometries are used.;
Origin ID : IT07055;
Automatic exact mappings (from CISMeF team)
- See also
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 and paramagnetic terms. With this method, satisfactory
estimates of NMR chemical shifts for elements in the first and second rows can be
achieved in i ab initio /i calculations with basis sets of moderate size provided
sufficiently accurate molecular geometries are used.
