화학공학소재연구정보센터
Chemical Physics Letters, Vol.398, No.1-3, 194-200, 2004
A fully relaxed extended coupled-cluster approach for molecular properties
A fully relaxed analytic extended coupled cluster response method is presented for molecular properties. The inclusion of orbital relaxation in extended coupled cluster method is expected to improve molecular properties away from equilibrium. A fully relaxed model of extended coupled cluster method is tested using hydrogen fluoride and boron hydride at various geometries. (C) 2004 Elsevier B.V. All rights reserved.