Extended coupled-cluster approach for magnetizabilities of small molecules

Abstract

Extended coupled-cluster method has emerged as a compact method for study of energies and electric properties of molecules and extended systems. In this letter, we present a linear response to the above method for study of magnetizabilities of small test molecules. Specifically, we have presented results of diamagnetic and paramagnetic magnetizabilities of HF and CO in appropriate basis sets and studied the gauge dependence and basis set dependence of the properties evaluated through the above method. The results have been compared with SCF and NCC values, as well as experimental values.