| Autor: |
Aquilante, Francesco, Malmqvist, Per-Åke, Bondo Pedersen, Thomas, Ghosh, Abhik, Olof Roos, Björn |
| Zdroj: |
Journal of Chemical Theory and Computation; April 2008, Vol. 4 Issue: 5 p694-702, 9p |
| Abstrakt: |
The electronic structure and low-lying electronic states of a Co III(diiminato)(NPh) complex have been studied using multiconfigurational wave function theory (CASSCF/CASPT2). The results have been compared to those obtained with density functional theory. The best agreement with ab initio results is obtained with a modified B3LYP functional containing a reduced amount (15%) of Hartree–Fock exchange. A relativistic basis set with 869 functions has been employed in the most extensive ab initio calculations, where a Cholesky decomposition technique was used to overcome problems arising from the large size of the two-electron integral matrix. It is shown that this approximation reproduces results obtained with the full integral set to a high accuracy, thus opening the possibility to use this approach to perform multiconfigurational wave-function-based quantum chemistry on much larger systems relative to what has been possible until now. |
| Databáze: |
Supplemental Index |
| Externí odkaz: |
|
