[molpro-user] how to distinguish 2p and 3p contribution when, selecting an active orbital

Mariusz Radon 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

Dear Yang,
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.

Best regards,

Dr Mariusz Radon, Ph.D.
Coordination Chemistry Group
Faculty of Chemistry
Jagiellonian University
ul. Ingardena 3, 30-060 Krakow, Poland

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