Calculation of magnetic properties. VI. Electron correlated nuclear shielding constants and magnetizabilities for thirteen small molecules
The theory of relaxed density matrices has been developed for the calculation of second-order response properties at third-order Mo/ller–Plesset (MP3) and linearized coupled cluster double excitation (L-CCD) levels of theory. The ensuing algorithm is applied to the determination of the isotropic and...
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| Veröffentlicht in: | The Journal of chemical physics 1997-03, Vol.106 (10), p.4082-4090 |
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| Hauptverfasser: | , |
| Format: | Artikel |
| Sprache: | eng |
| Online-Zugang: | Volltext |
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