Relativistic coupled-cluster study of the parity-violation energy shift of CHFClBr

Four-component relativistic coupled-cluster calculations including the nuclear spin-free electroweak field are presented for the chiral molecule CHFClBr using a finite-field method to obtain accurate electron correlation effects for the parity-violation energy shift in CHFClBr. The results are used to obtain optimal parameters for the Coulomb-attenuated Becke three-parameter Lee-Yang-Parr hybrid functional (CAM-B3LYP), which is useful for future applications in this field.