I am performing an orbital decomposition analysis in multiwfn using three partition schemes: Ros-Schuit, Mulliken, and Stout-Politzer. In the literature there is an article discussing the use of these schemes (Acta Chim. Sinica, 69, 2393). However, this article is written in an oriental language, and so it is impossible for me to read, even using translation tools. My systems are Iridium complexes, and my aim is to obtain the contribution of different fragments to the first occupied and virtual molecular orbitals. I noted in the Chinese article that if d orbitals are involved, considerations must be taken into account, but I could not understand more. Any suggestions or advice?
no equivalent sharing of atoms between non-equivalent atom leads to problem in Mulliken population. Stout -Politzer scheme is an improvement over the MPA. But the SP scheme can lead to non-physical values of electron derivative. Ros-Schuit scheme does not suffer from the above mentioned problems as overlap populations are not considered. Although this one is basis set dependent scheme. You may want to look in to the following papers:
Grabenstetter, J. E.; Whitehead, M. A. Theoret. Chim. Acta 1972, 26, 390.
Gorelsky, S. I.; Lever, A. B. P. J. Organomet. Chem. 2001, 635, 187-196
Ros, P.; Schuit, G. C. A. Theoret. Chim. Acta (Berl.) 1966, 4, 1-12
best,
Dipankar
- Badges
- Science topic
- Similar topics
- Chemistry
- Theoretical Chemistry