Detailed study of the configuration selected multi-reference configuration interaction method combined with perturbation theory to correct the wave function
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- A reliable prediction of the isotropic hyperfine coupling constant A\(_{iso}\) is still a difficult task for ab initio calculations. In previous studies, the configuration selected multireference configuration interaction method in combination with perturbation theory to correct the wave function (MRCI/ B\(_K\)) yielded accurate isotropic hyperfine coupling constants very economically. The present study gives a detailed analysis of the MRCI/ B\(_K\) method based on the X\(^2 \pi\) state of CH as a test case. Furthermore, a comparison to variousA reliable prediction of the isotropic hyperfine coupling constant A\(_{iso}\) is still a difficult task for ab initio calculations. In previous studies, the configuration selected multireference configuration interaction method in combination with perturbation theory to correct the wave function (MRCI/ B\(_K\)) yielded accurate isotropic hyperfine coupling constants very economically. The present study gives a detailed analysis of the MRCI/ B\(_K\) method based on the X\(^2 \pi\) state of CH as a test case. Furthermore, a comparison to various other methods such as Maller-Ptesset perturbation theory and the coupled cluster approach is made. The success of the MRCI/ B\(_K\) method in predicting isotropic hyperfine coupling constants is explained in terms of the inßuence of higher than double excitations.…
Autor(en): | Bernd Engels |
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URN: | urn:nbn:de:bvb:20-opus-59019 |
Dokumentart: | Artikel / Aufsatz in einer Zeitschrift |
Institute der Universität: | Fakultät für Chemie und Pharmazie / Institut für Organische Chemie |
Sprache der Veröffentlichung: | Englisch |
Erscheinungsjahr: | 1994 |
Originalveröffentlichung / Quelle: | In: Journal of Chemical Physics (1994) 100, 1380-1386. |
Allgemeine fachliche Zuordnung (DDC-Klassifikation): | 5 Naturwissenschaften und Mathematik / 54 Chemie / 540 Chemie und zugeordnete Wissenschaften |
Normierte Schlagworte (GND): | Organische Chemie |
Datum der Freischaltung: | 04.11.2011 |
Lizenz (Deutsch): | Deutsches Urheberrecht |