CCL:G: Error in pop=NCS calculation with Gaussian 09
- From: "A Reisi" <areisi(_)kashanu.ac.ir>
- Subject: CCL:G: Error in pop=NCS calculation with Gaussian 09
- Date: Mon, 2 Jun 2014 01:43:10 -0400
Sent to CCL by: "A Reisi" [areisi*_*kashanu.ac.ir]
Hi
I want to do this calculation in Gaussian:
#nmr=giao b3lyp/6-311+g(d) pop=ncs
for Corannulene (C20H10) with 18 Bq atoms. Calculation was done with
"Normal termination of Gaussian 09 ...." at the end of the output file
but in "NATURAL BOND ORBITAL ANALYSIS" section Was typed "A bond
orbital with an occupancy of 2.12700 electrons was found!" I need to this
section. Please help to me if It is possible.
A. Reisi