From owner-nwchem-users@emsl.pnl.gov Wed Apr 21 14:52:51 2004
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Date: Wed, 21 Apr 2004 17:51:03 -0400
From: "Harrison, Robert J." <harrisonrj@ornl.gov>
Subject: RE:
To: jmsulliv@chem.northwestern.edu, nwchem-users@emsl.pnl.gov
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I tossed this together, so don't take the numbers
as gospel, but the below computes the corrected
and uncorrected He-Ne interaction energy

The main tricks are specifying the ghost
centers with bq before the atomic symbol,
and inserting the atom name in the basis
set specification for the ghost center.
The extra scf;vectors atomic;end is just
to force the SCF initial guess to be used
since the old vectors from another fragment
won't be appropriate.

Robert




start

# He--Ne MP2/aug-cc-pdz interaction energy at 3 angstrom

# BSSE corrected interaction energy = +2.4 uH
#    uncorrected interaction energy = -65.4 uH

basis spherical
  he library aug-cc-pvdz
  ne library aug-cc-pvdz
  bqhe library he aug-cc-pvdz
  bqne library ne aug-cc-pvdz
end

mp2
  tight
  print low
  freeze core atomic
end

geometry
  he 0 0 0
  ne 0 0 3
end
scf; vectors atomic; end
task mp2 energy     # -131.585955808294


geometry
  he 0 0 0
  bqne 0 0 3
end
scf; vectors atomic; end
task mp2 energy    # -2.882686515578


geometry
  bqhe 0 0 0
  ne 0 0 3
end
scf; vectors atomic; end
task mp2 energy    # -128.703271690657

geometry
  ne 0 0 3
end
scf; vectors atomic; end
task mp2 energy    # -128.703223239222

geometry
  he 0 0 0
end
scf; vectors atomic; end
task mp2 energy    # -2.882667179282



-----Original Message-----
From: owner-nwchem-developers@emsl.pnl.gov on behalf of Jay Sullivan
Sent: Wed 4/21/2004 4:35 PM
To: nwchem-users@emsl.pnl.gov
Subject: 
 
Would anyone care to send me a simple (complete) example of how to make a
BSSE correction with NWChem. 

I am having some difficulty figuring it out from the manual.

Thanks,
JMS