Gauge invariant atomic orbitals GIAO

GIAO gauge invariant atomic orbital i.e.p. isoelectric point... 

ESPHOS 1,2-bis(2-phenyUiexahydro-1 H-pyr- GIAO gauge-invariant atomic orbital... 

In practice, calculations of xHF are based on the uncoupled Hartree-Fock, the finite field, and the self-consistent perturbation methods. Some workers use gauge-invariant atomic orbitals (GIAOs). A full review of the gauge invariance of SCF wavefunctions has been given by Epstein. 6... 

A basic defect of this type of theory is that it does not give a correct description of an isolated atom in a magnetic field. To remedy this, we follow London49 and write each molecular orbital as a linear combination of gauge-invariant atomic orbitals (GIAO) x >,... 

The GIAO method has roots in the old idea of London who introduced field-dependent gauge-invariant atomic orbitals. These are constructed from real atomic orbitals multiplied by a field-dependent phase factor... 

For the NMR chemical shieldings of four polymers, the chemical shielding tensors were calculated in the coupled perturbed Hartree-Fock (CPHF) method with the gauge-invariant atomic orbital (GIAO) [10], The calculated chemical shift for is defined by... 

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