CCL:G: NBO $CHOOSE PROBLEM

[Ralf Tonner <ralf.tonner###googlemail.com>]

 Sent to CCL by: Ralf Tonner [ralf.tonner^googlemail.com]
 Hi Veronica,
 the route section should include:
 >pop(nboread)
This enables NBO to read the additional input provided by
 the CHOOSE-Keyword at the end of the file.
 By the way:
NBO demands the keyword "alpha" after $CHOOSE, even in
 closed-shell calculations.
 So your input would finally be:
 > %chk=formaldehido_lewis_1.chk
 > #p hf/6-31g* pop=nboread
 >
 > estructura de lewis 1 para formaldehido
 >
 > 0 1
 > C
 > H 1 dist
 > H 1 dist 2 120.0
 > O 1 dist 3 120.0 2 180.0
 >
 > dist 1.15
 >
 >$NBO
 >$END
 >$CHOOSE
 >alpha
 >  lone
 >    4 2  end
 >   bond
 >    s 1 2 s 1 3  d 1 4  end
 >$END
 The example can't work.
 Hope this helps
 Ralf.
 --
 Dr. Ralf Tonner                  <R.E.Tonner%x%massey.ac.nz>
 Postdoctoral Research Fellow
 Centre for Theoretical Chemistry and Physics
 New Zealand Institute for Advanced Study
 Massey University Albany                    NEW ZEALAND
 Phone (64) 09 414 0800 extn 9894   Fax (64) 09 443 9779
 http://ctcp.massey.ac.nz/  and  http://www.nzias.ac.nz/
                                                    ----
 Veronica Ferraresi Curotto veroferraresi~!~gmail.com wrote:
>  Sent to CCL by: "Veronica  Ferraresi Curotto"
>  [veroferraresi!^!gmail.com]
> Hello,
>  I'm trying to perform an NBO analysis with $CHOOSE keylist in gaussian,
>  with NBO program version 3.1...
>  I've been trying to reproduce the examples of formaldehide from the tutorial,
>  with no success. These are the inputs:
>  %chk=formaldehido_lewis_1.chk
>  #p hf/6-31g* pop=nbo
>  estructura de lewis 1 para formaldehido
>  
>  0 1
>  C
>  H 1 dist
>  H 1 dist 2 120.0
>  O 1 dist 3 120.0 2 180.0
>  dist 1.15
>  $CHOOSE
>    lone
>     4 2  end
>    bond
>     s 1 2 s 1 3  d 1 4  end
>  $END
>  %chk=formaldehido_lewis_2.chk
>  #p hf/6-31g* pop=nbo
>  estructura de lewis 2 para formaldehido
>  
>  0 1
>  C
>  H  1 dist
>  H  1 dist 2 120.0
>  O  1 dist 3 120.0 2 180.0
>  dist 1.15
>  $CHOOSE
>    lone
>     1 1 4 1  end
>    bond
>     s 2 3  t 1 4  end
>  $END
>  I've tried both G98 and G03, but it seems that they do not recognise $choose
>  keylist, both lewis structures give EXACTLY the same numbers.
> Thank you very much for your help,
>  Vernica Ferraresi Curotto
>  Centro de Qumica Inorgnica
> Universidad Nacional de La Plata>
>