화학공학소재연구정보센터
Chemical Physics Letters, Vol.510, No.1-3, 147-153, 2011
Spin flipping in ring-coupled-cluster-doubles theory
We report a critical analysis and comparison of a variety of random-phase-approximation (RPA) based approaches to determine the electronic ground-state energy. Interrelations between RPA variants are examined by numerical examples with particular attention paid to the role of spin-flipped excitations and the behaviour of the adiabatic-connection integrands where appropriate. In general, it is found that RPA variants that include Hartree-Fock exchange contributions are unsuitable as generally applicable methods for the determination of correlation energies. Of the remaining methods only the direct RPA and RPA with second-order screened exchange are recommended for general use. (C) 2011 Elsevier B.V. All rights reserved.