Analytical dipole moments and dipole polarizabilities of doublet radicals using Cholesky representation of constrained variational linear response to Fock-space multi-reference coupled-cluster method with single and double substitutions

Abstract

We present dipole moments and dipole polarizabilities of doublet radicals computed analytically using constrained variational approach (CVA) based Fock-space (FS) multi-reference (MR) coupled-cluster (CC) method with single and double substitutions (SD) after Cholesky decomposition (CD) of electron repulsion integrals (ERI’s) in molecular orbital (MO) basis. We present our results computed with CD tolerance of 10-1,10-2 and 10-3 and test their accuracy by comparing them with the ones obtained by the conventional CVA-FSMRCCSD.