| Popis: |
In this contribution, we used Fenske-Hall molecular orbital method, an approximate self-consistent-field (SCF) ab initio method that contains no-empirical parameters. We demonstrate for polyoxometalate anion, Lindqvist metal oxide cluster, W6O192-, that the non-empirical Fenske-Hall (FH) approach provides qualitative results that are quite similar to the more rigorous treatment given by density functional theory (DFT). RECENT PROGRESS IN COMPUTATIONAL SCIENCES AND ENGINEERING, VOLS 7A AND 7B |
