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Date: Wed, 5 Nov 2008 17:00:50 -0800 (PST)
From: Jonas Baltrusaitis <jasius_1@yahoo.com>
Reply-To: jasius_1@yahoo.com
Subject: [NWCHEM] smearing on by default?
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Is smearing enabled by default? I didn't specify it but it's in the output. Is there a way to disable it?

Input:
dft
  xc b3lyp
  iterations 300
  odft
  mult 1
  grid xfine
  convergence rabuck 10 diis 10
end

Output:
Convergence Information
          -----------------------
          Convergence aids based upon iterative change in 
          total energy or number of iterations. 
          Levelshifting, if invoked, occurs when the 
          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
          DIIS, if invoked, will attempt to extrapolate 
          using up to (NFOCK): 10 stored Fock matrices.

                    Damping( 0%)  Levelshifting(0.5)       DIIS
                  --------------- ------------------- ---------------
          dE  on:    start            ASAP                start   
          dE off:    2 iters        300 iters           300 iters 

          Smearing applied: 0.10D-02 (hartree)