화학공학소재연구정보센터
Chemical Physics Letters, Vol.366, No.3-4, 426-432, 2002
Multiple solutions of coupled-cluster equations for PPP model of [10]annulene
Multiple (real) solutions of the coupled-cluster (CC) equations (corresponding to the CCD, ACP and ACPQ methods) are studied for the Pariser-Parr-Pople (PPP) model of [10]annulene, C10H10. The long-range electrostatic interactions are represented either by the Mataga-Nishimoto potential, or Pople's R-1 I potential. The multiple solutions are obtained in a quasi-random manner, by generating a pool of starting amplitudes and applying a standard CC iterative procedure combined with Pulay's DIIS method. Several unexpected features of these solutions are uncovered, including the switching between two CCD solutions when moving between the weakly and strongly correlated regime of the PPP model with Pople's potential. (C) 2002 Elsevier Science B.V. All rights reserved.