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IGLO individual gauge for localized

Recently, ab initio shielding calculations based on well-established theories, IGLO (individual gauge for localized orbitals)9, GIAO (gauge including atomic orbital)10 and LORG... [Pg.65]

Schindler (1987 b) tried to use IGLO correlation effects (IGLO = individual gauge for localized molecular orbitals) to calculate the magnetic susceptibility and NMR chemical shifts of N-containing compounds. For NN multiple bonds, however, the results were not satisfactory. [Pg.173]

IGLO Individual Gauges for Localized Molecular Orbitals... [Pg.3]

Magnetic susceptibility tensors were calculated by the ab initio IGLO (individual gauge for localized molecular orbitals) method with a large basis set. The calculations showed... [Pg.45]

See other pages where IGLO individual gauge for localized is mentioned: [Pg.364]    [Pg.22]    [Pg.393]    [Pg.94]    [Pg.281]    [Pg.514]    [Pg.116]    [Pg.50]    [Pg.44]    [Pg.393]    [Pg.282]    [Pg.394]    [Pg.191]    [Pg.108]    [Pg.122]    [Pg.245]    [Pg.556]    [Pg.535]    [Pg.91]    [Pg.294]    [Pg.138]    [Pg.459]    [Pg.857]    [Pg.516]    [Pg.27]    [Pg.94]    [Pg.281]    [Pg.514]    [Pg.95]    [Pg.108]    [Pg.743]    [Pg.364]   


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Gauge local

IGLO

Individual gauge for localized orbitals (IGLO

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