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GIAO gauge-including atomic

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]

GIAO Gauge-Including Atomic Orbitals. A class of orbitals which are designed to permit computation of chemical shift tensors in NMR spectra. [Pg.394]

GIAO Gauge-Including Atomic Orbital A method of calculating a molecule in the... [Pg.1015]

Allouche et alP calculated chemical shifts (5 values) and SSCCs (/values) for the putrescine molecule, a polyamine present in prostate tissue, using a B3LYP-DFT/6-311-I-- -G(/,/))/PCM/GIAO (gauge-including atomic orbital) approach. From the computed and J values, the H NMR spectrum of putrescine was simulated. Comparisons between the calculated and the experimental NMR spectra at 400 MHz showed a good agreement and allowed to propose reliable values for the NMR spin Hamiltonian parameters of putrescine to be used for further development of quantitative analytical methods of metabolites in prostate tissue. [Pg.191]

HONDO = bond orbital - neglect of differential overlap (SCF-MO) GIAO = gauge-including atomic orbital L = Lewis-type (or localized) LC-BO = linear combination of bond orbitals LCNBO = linear combination of NBOs LMO = localized molecular orbital MSPNBO = maximum spin-paired NBO NBBP = natural bond-bond polarizability NBO = natural bond orbital NCS = natural chemical shielding NEDA = natural energy decomposition analysis NHO = natural hybrid orbital NL = non-Lewis-type (or... [Pg.1792]

See other pages where GIAO gauge-including atomic is mentioned: [Pg.27]    [Pg.514]    [Pg.116]    [Pg.210]    [Pg.249]    [Pg.44]    [Pg.236]    [Pg.191]    [Pg.518]    [Pg.108]    [Pg.624]    [Pg.16]    [Pg.138]    [Pg.436]    [Pg.668]    [Pg.18]    [Pg.514]    [Pg.3]    [Pg.108]    [Pg.1378]    [Pg.18]    [Pg.91]    [Pg.1724]    [Pg.1807]    [Pg.18]   


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GIAO

Gauge including/invariant atomic orbitals GIAO)

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