Gauge-origin-independent coupled cluster singles and doubles calculation of magnetic circular dichroism of azabenzenes and phosphabenzene using London orbitals

Gauge-origin-independent calculations of the Faraday B term of magnetic circular dichroism (MCD) are described for a series of conjugated cluster singles and double (CCSD) model and London orbitals. The parallel displacement of the spectra is attributed to the shift in the excitation energies due to correlation beyond CCSD, as observed when comparing vertical CCSD and CC3 equilibrium-geometry excitation energies.