화학공학소재연구정보센터
Chemical Physics Letters, Vol.420, No.4-6, 426-431, 2006
Initial applications of an exponential multi-reference wavefunction ansatz
Initial applications of a new exponential multi-reference wavefunction ansatz [M. Hanrath, J. Chem. Phys. 123 (2005) 084102] are reported. The proposed ansatz is based on the state universal ansatz of Jeziorski and Monkhorst [B. Jeziorski, H.J. Monkhorst, Phys. Rev. A 24 (1981) 1668] and uses a reference specific cluster operator with a determinant based indexing. The approach is Fermi vacuum invariant, size consistent, insensitive with respect to intruder states and converges to full Cl with an increasing cluster operator excitation level. Applications on the H-4 and H-8 model systems are reported. (c) 2006 Elsevier B.V. All rights reserved.