Gauge-origin Independence Research Articles

A multipole reaction-field model for gauge-origin independent magnetic properties of solvated molecules

We present the first model for calculating gauge-origin independent magnetic properties of solvated molecules using London atomic orbitals. The solvent is represented as a dielectric medium. We use London atomic orbitals in order to ensure gauge-origin independence and fast basis-set convergence. We present results for the magnetizability and the nuclear shielding constants of the two molecules H2O and CH4.