Complete active space (CAS) SCF and externally contracted multireference CI studies of atomic and molecular properties. Static dipole polarizabilities of F, F−, and Ne

Abstract

Accurate calculations of the dipole polarizability of F⁻, Ne, and F are performed by using the complete active space (CAS) SCF and externally contracted multireference configuration interaction (MC‐CCI) methods within the finite‐field perturbation scheme. The CAS SCF method gives the following polarizability results: 14.4, 2.63, and 3.68 a.u. for F⁻, Ne, and F(²P), respectively. The corresponding results obtained from the MC‐CCI calculations based on the CAS SCF eigenvectors are: 15.1, 2.64, and 3.52 a.u. The anisotropy of the dipole polarizability calculated for the fluorine atom equals 0.38 a.u. according to the CAS SCF method and 0.55 a.u. according to the MC‐CCI scheme.