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Second quantization and exchange perturbation theory for intermolecular interactions. the basis set superposition error problem

✍ Scribed by Péter R. Surján; István Mayer

Book ID: 113257369
Publisher: Elsevier Science
Year: 1991
Tongue: English
Weight: 856 KB
Volume: 232
Category: Article
ISSN: 0166-1280
DOI: 10.1016/0166-1280(91)85244-2

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Recently, two different but conceptually similar basis set Ž . superposition error BSSE free second-order perturbation theoretical schemes were developed by us that are being based on the chemical Hamiltonian Ž . approach CHA . Using these CHA-MP2 and CHA-PT2 methods, a comparison is made between th