dorsal/arxiv
View SchemaMultiple solutions of coupled-cluster equations for PPP model of [10]annulene
| Authors | R. Podeszwa, L. Z. Stolarczyk |
|---|---|
| Categories | |
| ArXiv ID | physics/0208077 |
| URL | https://arxiv.org/abs/physics/0208077 |
| DOI | 10.1016/S0009-2614(02)01653-6 |
Abstract
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.
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"date_created": "2026-03-02T18:00:39.183000Z",
"date_modified": "2026-03-02T18:00:39.183000Z",
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"abstract": "Multiple (real) solutions of the CC equations (corresponding to the CCD, ACP\nand ACPQ methods) are studied for the PPP model of [10]annulene, C_{10}H_{10}.\nThe long-range electrostatic interactions are represented either by the\nMataga--Nishimoto potential, or Pople\u0027s R^{-1} potential. The multiple\nsolutions are obtained in a quasi-random manner, by generating a pool of\nstarting amplitudes and applying a standard CC iterative procedure combined\nwith Pulay\u0027s DIIS method. Several unexpected features of these solutions are\nuncovered, including the switching between two CCD solutions when moving\nbetween the weakly and strongly correlated regime of the PPP model with Pople\u0027s\npotential.",
"arxiv_id": "physics/0208077",
"authors": [
"R. Podeszwa",
"L. Z. Stolarczyk"
],
"categories": [
"physics.chem-ph"
],
"doi": "10.1016/S0009-2614(02)01653-6",
"title": "Multiple solutions of coupled-cluster equations for PPP model of [10]annulene",
"url": "https://arxiv.org/abs/physics/0208077"
},
"schema_id": "dorsal/arxiv",
"source": {
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"type": "Model",
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