Subject: SUMMARY:HOW TO PLOT NLMO's FROM G98?

From: [email-masked] (Michal Straka)
Date: Wed, 11 Sep 2002 11:38:13 +0300

Question was:
 is there a simple way how to plot the NLMO (or NBO)
 orbitals calculated by NBO module in Gaussian98?
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Thanks to: Ilaria Ciofini, Michel Patzchke,
Jim Kress, Sergio Emanuel, Douglas J. Fox,
Juergen Haas, Dave Wilson
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HOWTO:
a)
http://www.cscs.ch/molekel see FAQ.
Run Gaussian with the keyworkd "PLOT" in the NBO section.
This creates several FORTRAN output files.
(Those are NBO's NLMO's etc., it is written inside.)
Load the regular Gaussian logfile first.
Load the corresponding FORTRAN file
(probably rename it first to have the extension .orb)
containing the NBO orbital coefficients with nbo orb.
Select and display the orbitals as you do for
regular orbitals.
-Different FORTRAN files contain NBO's NLMO's etc.
-Gfprint keyword should be also specified in input.
-When reading basis set with Gen keyword and @PATH,
 it did not work here,
 but it worked when basis set was given
 in Gaussian input.

b)
1. Run Gaussian with:
#P iop(6/7=3) gfinput pop=nboread formcheck=(mo,basis)
...
$NBO AO*=CS  $END

here * is NLMO NBO etc., see NBO manual.

2. unfchk JOB.fchk
3. Run Gaussian with Chk=JOB iop(6/7=3) gfinput guess=(read,only)
-This writes desired orbs to output, than one can plot them
with Molden or Molekel in the same way as regular orbitals.

Michal