Correlated calculations of the rotational g-tensor and origin independent magnetizability surface of BH

Abstract

Polarization propagator calculations of the magnetizability and the rotational g-tensor surface of BH are presented and we show that it is essential to include correlation through the level of the coupled cluster polarization propagator (CCPPA) theory. The effects of basis set choice and of vibrational averaging on the properties are studied. The results show that it is necessary to use rather large basis sets, especially at the correlated level, but that the effect of vibrational averaging is relatively small. We have analysed the gauge origin dependence of previous calculations of magnetizabilities of BH.