화학공학소재연구정보센터
Chemical Physics Letters, Vol.486, No.1-3, 84-88, 2010
Generalizing the bra state in the symmetry-adapted cluster singles and doubles method and the second-order perturbation correction
We present a procedure to overcome the quasi-degeneracy problem in the CCSD and SACSD methods. A multi-configuration bra state in the SACSD equations (MRbra-SACSD equation) together with a second-order perturbation correction gives quantitatively correct potential curves for bond dissociations. The benchmark results for HF, F-2, and H2O show that the perturbative triple correction reduces the deviations from Full-Cl energies to within 3 mHartree (1.9 kcal/mol). Within the benchmark calculations, the results of the present method are comparable with the recent post-CCSD corrections, the CR-CCSD(T) and CCSD(2)(T) methods, and are slightly less accurate than the CR-CC(2,3) method. (C) 2010 Elsevier B. V. All rights reserved.