Subject: Re: CCL:NBO bond analysis

From: Joaquin Barroso Flores <joaco_barroso !v! yahoo.com>
Date: Tue, 26 Apr 2005 15:44:24 -0500 (CDT)

Probably you should also include RESONANCE at the NBO keywords since it seems delocalization is a great issue in your molecule. Chek the percent of electronic density in the Non Lewis Basis so you know if u'r getting a good Lewis description of the electronic density, if this is too high then try to use the above keyword
 
Best wishes

s Retegan <retegan.marius !v! gmail.com> wrote:
Hello to all
This is my first request so I hope I won't sound stupid.
I try to do a NBO analisis on (CO)5W-SbPh2Cl in Gaussian 03.
This is the input
#p rb3lyp/genecp iop(6/7=3) pop=full pop=nboread gfinput gfprint 5d 7f 
>.
>.
$nbo plot file=outnbo $end 
I used lanl2dz+polarization as basis set for Sb and W, and the
corresponding ECP. For the others elements 6-311g(d,p).
The problem: From the 5 CO groups, only 3 have bound orbitals with W,
the other 2 are separate molecular units.
Is this normal? If not any idea how to fix this?
If additional info is required pleas send me an e-mail.
Thank you

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                 Q. Joaqumn Barroso Flores

                 Instituto de Qummica UNAM 
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