Physics – Chemical Physics
Scientific paper
2002-08-22
Physics
Chemical Physics
5 pages, 4 figures, RevTeX4
Scientific paper
10.1016/S0009-2614(02)01653-6
Multiple (real) solutions of the CC equations (corresponding to the CCD, ACP and ACPQ methods) are studied for the PPP model of [10]annulene, C_{10}H_{10}. The long-range electrostatic interactions are represented either by the Mataga--Nishimoto potential, or Pople's R^{-1} 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.
Podeszwa Rafal
Stolarczyk Leszek Z.
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