From budong[ AT ]chem.columbia.edu  Wed Dec 22 18:19:50 1993
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Date: Wed, 22 Dec 1993 18:16:51 -0500
From: Budong Peng <budong # - at - # chem.columbia.edu>
Message-Id: <199312222316.AA15648;at;cucbs.chem.columbia.edu>
To: chemistry:~at~:ccl.net
Subject: GAMESS plotting: DENDIF for two sets and specific orbitals


Dear Netters;

I was trying to plot our the electronic density difference of two molecules,
and especially for one or several orbitals. I followed the instruction from
dendif.man, e.g., 'dendif' a formamide-H2O complex, and 'dendif' the
formamide only (with geometry identical to that in the complex), and 
put MINUS=1 in the first .ddf file, with 
TWO
TWO
for PSISQR and SUBDEN, but it didn't work. The manual is as the
following:

******************************************************************
           -8 at 8- PSISQR    {TWO|ONE|<occ.no.>:}
          ----------------------------------------------------------
          This card gives the electron occupation numbers of all the
          orbitals occupied in the whole molecule.  The actual
          number of orbitals is read from the whole molecule's
          PLTORB file.  If all occupation numbers are 2.0 or 1.0, a
          single shorthand keyword may be used.

          ----------------------------------------------------------
           -8 at 8- SUBDEN:   [TWO|ONE|<occ.no>:]
          ----------------------------------------------------------
          *** Repeat this read site MINUS times.
          This is the occupation number of each natural orbital
          occupied in a fragment of the whole molecule.  The
          meanings are the same as  ^%at%^ PSISQR.
********************************************************************

I tried various formats for these two groups when I don't have identical
occupation, but failed to figure out the right one.

********************************************************************

              The remaining input is read from the various PLTORB
          disk files.  You must run PLTORB a total of MINUS+1 times.
          The whole molecule's data is provided on unit 20, and the
          various fragments are read in from units 21, 22, 23, ...,
          with their electron occupancies provided  /at\SUBDEN in the
          exact same order.  
*******************************************************************

I followed this part, if it doesn't mean that I have support all the
parts.

What's more, if I wnat to plot several orbitals, say, mostly related
with the original O 2p orbitals, can I do that?

Any suggestions and advice are greatly appreciated.

Merry Christmas to you all.

Budong Peng