Chemical Physics Letters, Vol.546, 30-33, 2012
CASSCF and MR-CISD study of the n-4s and n-4pe Rydberg states of the CF3Cl
The low-lying n-4s (S-2 and T-2) and n-4pe (S-3 and T-3) Rydberg states of the CF3Cl have been studied at the CASSCF, MR-CISD, MR-CISD + Q and MR-AQCC levels using the mixed aug-cc-pVDZ/d-aug-cc-pVDZ and aug'-cc-pVTZ/d'-aug'-cc-pVTZ basis sets. Spin-orbit corrections for the singlet energies, vertical excitation energies and oscillator strengths have been computed. The effect of the inclusion of K + L or only the K inner shell chlorine orbitals in the frozen core space at the post-CASSCF levels has also been discussed. Good agreement with available experimental and with previous high-level theoretical results has been achieved. (C) 2012 Elsevier B.V. All rights reserved.