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Digitale Medien

Correlation energies in open shell systems. Comparison of CEPA, PNO-CI and perturbation treatments based on the restricted Roothaan-Hartree-Fock formalism (1982)

Čársky, Petr ; Hubač, Ivan ; Staemmler, Volker

Springer

Theoretical chemistry accounts 60 (1982), S. 445-450

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Details

ISSN: 1432-2234

Schlagwort(e): Correlation energy of radicals ; Many-body perturbation theory ; CEPA

Quelle: Springer Online Journal Archives 1860-2000

Thema: Chemie und Pharmazie

Notizen: Abstract A set of simple molecules in closed and open-shell ground states is treated by the three techniques mentioned in the title, using the same geometries and basis sets (DZ + P). It is found that for nearly all molecules treated in this study (exceptions are H2 and CH3) consistently about 98% of the CEPA valence shell correlation energy is obtained by third-order many-body Ray-leigh-Schrödinger perturbation theory (MB-RSPT). The CEPA and MB-RSPT results for reaction energies and barrier heights for some simple reactions differ by 0 to 30 kJ/mol, the CEPA results being in most cases closer to experiment than MB-RSPT, while CI results are much less reliable as long as CI is limited to singly and doubly substituted configurations only.

Materialart: Digitale Medien

URL: http://dx.doi.org/10.1007/BF00548697

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