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From: "Vasiliy S. Znamenskiy" <znamensk@sci.ccny.cuny.edu>
Subject: [NWCHEM] NBO in mpp2
To: nwchem-users@emsl.pnl.gov
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Date: Wed, 13 Dec 2006 11:44:56 -0500
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Hi:

Why NBO calculations don't work in "mpp2".

Example:
_________________________________________________
scratch_dir /scratch
permanent_dir /home/vasily/alisher
title "t.nw"
start t
geometry
zmatrix
O
H 1 d
H 1 d 2 a
VARIABLE
d    0.96213
a   105.04870
end
end
basis
* library 6-311++g**
end
dft; print low kinetic_energy; XC b3lyp; decomp; end
task dft  optimize
NBO
    $nbo  $end
END
task nbo
______________________________________________________
Output message:

_____________________________________________________
  input_parse: unknown directive NBO 
                                                            
    0
   current input line :
     29: NBO

  There is an error in the input file
_______________________________________________________


This example works properly in some our workstation, but 
not in "mpp2" system.