609. NBO6 on a debian cluster (/w g09)

Curse blogspot and the lack of revision control and backups! I lost my post when it was almost finished.

So here's a briefer version. I have bought NBO6 and I want to integrate it with gaussian G09 rev. D (you can't use it directly with earlier binary versions)

My 'instructions' are basically copy/pasted from the NBO6 installation instructions -- this is a tl;dr version.

sudo cp nbo6.0-bin-linux-x86_64.tar.gz /opt/
cd /opt/
sudo tar xvf nbo6.0-bin-linux-x86_64.tar.gz 
sudo chown $USER:$USER nbo6 -R
vim nbo6/bin/gaunbo6

Edit:

3 set INT    = i8
  4 set BINDIR = /opt/nbo6/bin

In your queue file add

set path = ( /opt/nbo6/bin $path )

In my case, as I use ECCE I edited my apps/siteconfig/CONFIG.node files:

Gaussian-03Command{
set path = ( /opt/nbo6/bin $path )
setenv GAUSS_SCRDIR /home/me/scratch
setenv GAUSS_EXEDIR /opt/gaussian/g09d/g09/bsd:/opt/gaussian/g09d/g09/local:/opt/gaussian/g09d/g09/extras:/opt/gaussian/g09d/g09
/opt/gaussian/g09d/g09/g09< $infile > $outfile 
echo 0
}

I then tested it by running a basic gaussian calculation:

%Chk=H2O_631g.chk
#P rOPBE/6-31G 6D 10F SCRF=(PCM,Solvent=water)  Punch=(MO) pop=(nbo6)

H2O 6-31G

 0 1 ! charge and multiplicity
 O     0.00000     0.00000     0.118491
 H     0.00000     0.754898     -0.473964
 H     0.00000     -0.754898     -0.473964

and got

...
411          fchk file        "/home/me/scratch/Gau-24659.EFC"
412          mat. el file     "/home/me/scratch/Gau-24659.EUF"
413 
414  Writing Wrt12E file "/home/me/scratch/Gau-24659.EUF"
415  Gaussian matrix elements                                         Version   1 NLab= 7 Len12L=8 Len4L=8
416  Write GAUSSIAN SCALARS               from file   501 offset           0 to matrix element file.
..
429  Write ALPHA FOCK MATRIX              from file 10536 offset           0 to matrix element file.
430  No 2e integrals to process.
431  Perform NBO analysis...
432 
433  *********************************** NBO 6.0 ***********************************
434              N A T U R A L   A T O M I C   O R B I T A L   A N D
435           N A T U R A L   B O N D   O R B I T A L   A N A L Y S I S
436  ********************* Me *********************
..
447  Filename set to /home/me/scratch/Gau-24659
..
620           -------------------------------
621                  Total Lewis    9.99612  ( 99.9612%)
622            Valence non-Lewis    0.00029  (  0.0029%)
623            Rydberg non-Lewis    0.00358  (  0.0358%)
624           -------------------------------
625                Total unit  1   10.00000  (100.0000%)
626               Charge unit  1    0.00000
627 
628  $CHOOSE
629    LONE 1 2 END
630    BOND S 1 2 S 1 3 END
631  $END
632 
633  Maximum scratch memory used by NBO was 62605 words
634  Maximum scratch memory used by G09NBO was 9032 words
...

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