CCL: classification of MOs as sigma and pi orbitals reg
- From: "Rajagopala Reddy Seelam" <rajagopalaseelam()
gmail.com>
- Subject: CCL: classification of MOs as sigma and pi orbitals
reg
- Date: Mon, 29 Aug 2011 07:07:12 -0400
Sent to CCL by: "Rajagopala Reddy Seelam" [rajagopalaseelam _
gmail.com]
Respected CCL Administrators and subscribers,
How can we classify a molecular orbital as sigma(sigma*), pi(pi*) and n(n*). If
the basis set used in the abinitio calculation is small (like sto-3g and 3-21g)
it is easy. But if we use large basis is task is not as straight forward as the
previous one. Are there any rule of thumb available to classify a molecular
orbital as sigma, pi etc.
Can we use NBO analysis to get these.
Please excuse me if my question is naive.