[molpro-user] how to distinguish 2p and 3p contribution when, selecting an active orbital
mariusz.radon at gmail.com
Thu Oct 31 09:50:45 GMT 2013
On 31.10.2013 09:24, molpro-user-request at molpro.net wrote:
> how to distinguish 2p and 3p contribution when
> selecting an active orbital
2p(2s) orbitals are below 3p(3p) if MOs are sorted by increasing energy.
It normally suffices to identify them properly since the energy
difference is huge. A closer look at the contour plot (CUBE files) would
also reveal a nodal plane in the case of 3p, missing in the case of 2p.
Dr Mariusz Radon, Ph.D.
Coordination Chemistry Group
Faculty of Chemistry
ul. Ingardena 3, 30-060 Krakow, Poland
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