Query about NBO analysis in Gaussian 09

Query about NBO analysis in Gaussian 09

Postby yuvraj » Fri Oct 30, 2015 10:15 pm

This is with regard to NBO analysis in Gaussian09. Specifically, about the Second Order Perturbation Theory Analysis of the Fock Matrix in the NBO Basis. For a geometry that I have optimized with Gaussian 09 and then analysed with NBO, sometimes I find that there is donation from the LP* orbital of an atom to another orbital, with stabilization energies that are sometimes as high as 237 kcal/mol. Since an LP* orbital should be an empty orbital, is this an acceptable result? Or is there some bug in the NBO that is leading to this result?
Thanks and regards
Yuvraj Dangat
Research Scholar
National Chemical Laboratory (NCL)
Dr. Homi Bhabha Road, Pashan, Pune 411 008.
Maharashtra,
India.
yuvraj
 
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