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From: "Txema Mercero (En)" <jm.mercero@ehu.es>
To: nwchem-users@emsl.pnl.gov
Subject: [NWCHEM] Nwchem 5.1 and B3LYP (grid ssf euler lebedev 75 11)
Date: Fri, 28 Mar 2008 17:49:04 +0100
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Hi there!

I have run a set of calculation using the following dft specification:
as I used to do with previous nwchem versions.

dft
  mult 1
  direct
  XC b3lyp
  grid ssf euler lebedev 75 11
  mulliken
end

but the results I get are no sense, either in energy and geometry. I get the 
same "wrong" result using a nwchem 5.1 compiled by myself, and another binary  
downloaded from the emsl site. 

Has something changed on the 5.1 nwchem version? Or is there something wrong 
in nwchem 5.1? I  include the input and the final geometry (the output is 
available in http://www.ehu.es/sgi/bench1.out). The same input gave a correct 
results with nwchem 5.0.

Thanks for your help.

Txema Mercero

#######Input############

Title "n22"

SCRATCH_DIR /scratch/pobmelat

Start  n22

echo

charge 0

geometry autosym units angstrom
C            -4.52300          -0.16500           0.21800
C            -5.48400          -0.46000           1.19300
C            -5.35900          -1.61400           1.97300
C            -4.27400          -2.47400           1.76500
C            -3.32000          -2.18000           0.78500
C            -3.42800          -1.01500           0.00600
S             0.56600           1.41100           0.13700
C             0.66700           0.59200          -1.48000
N             1.82600          -0.21000          -1.09300
C             2.99800           0.27900          -0.41100
C             2.41400           1.50500           0.34100
C             1.27000          -1.41500          -1.25200
C            -0.05400          -0.79200          -1.68700
O             1.65400          -2.54300          -1.08300
C             2.75400           1.43400           1.84100
C             2.89300           2.85500          -0.22600
C             4.11200           0.56500          -1.39700
O             5.30800           0.25500          -0.87500
O             3.95400           1.00900          -2.51100
H             5.36300          -0.11900           0.02000
N            -1.14600          -1.08800          -0.77700
H            -0.95900          -1.57800           0.02700
C            -2.40400          -0.64900          -1.00600
O            -2.64800           0.01900          -1.98700
H            -4.63600           0.75600          -0.37800
H            -6.33800           0.22100           1.35000
H            -6.11300          -1.84700           2.74400
H            -4.17700          -3.39100           2.37200
H            -2.48900          -2.88800           0.63500
H             0.89500           1.19700          -2.38900
H             3.32900          -0.51600           0.29700
H            -0.26400          -1.05700          -2.75000
H             2.31800           2.29100           2.40400
H             2.37300           0.49800           2.30900
H             3.85800           1.46100           1.99300
H             2.43700           3.71100           0.32200
H             3.99700           2.96300          -0.12900
H             2.62900           2.97800          -1.30100
end

basis "ao basis" cartesian print
  S library "6-31G"
  H library "6-31G"
  O library "6-31G"
  C library "6-31G"
  N library "6-31G"
END

dft
  mult 1
  direct
  XC b3lyp
  grid ssf euler lebedev 75 11
  mulliken
end

driver
  maxiter 100
  default
end

task dft optimize



 ############### Final Geometry
      ----------------------
      Optimization converged
      ----------------------


  Step       Energy      Delta E   Gmax     Grms     Xrms     Xmax   Walltime
  ---- ---------------- -------- -------- -------- -------- -------- --------
@   70   -1263.05302237 -9.7D-08  0.00005  0.00001  0.00053  0.00155  38811.8




                        Geometry "geometry" -> "geometry"
                         ---------------------------------
 
 Output coordinates in angstroms (scale by  1.889725989 to convert to a.u.)
 
  No.       Tag          Charge          X              Y              Z
 ---- ---------------- ---------- -------------- -------------- --------------
    1 C                    6.0000    -1.06242446     5.53308155     1.11919581
    2 C                    6.0000    -1.40706932     7.13766443     0.64233571
    3 C                    6.0000    -0.63608735     7.80285276    -0.74304642
    4 C                    6.0000     0.48132107     6.86516937    -1.64979254
    5 C                    6.0000     0.83579509     5.25415244    -1.18314637
    6 C                    6.0000     0.05523951     4.58896442     0.20336029
    7 S                   16.0000    -1.53814650    -0.86895774     0.24630432
    8 C                    6.0000     0.68843764    -1.06086858     1.26562562
    9 N                    7.0000     1.63394213    -2.68012381     0.64248449
   10 C                    6.0000     0.39281744    -3.83058234    -0.39111997
   11 C                    6.0000    -1.54454473    -3.27520410    -0.37890210
   12 C                    6.0000     2.51074083    -1.38805818    -0.74749833
   13 C                    6.0000     1.99125903     0.17274361     0.42748464
   14 O                    8.0000     3.13690849    -1.65083274    -2.03867672
   15 C                    6.0000    -2.32172430    -3.38652371    -2.16127941
   16 C                    6.0000    -2.60290676    -4.23566490     0.94096164
   17 C                    6.0000     0.65596631    -5.64223178     0.44724263
   18 O                    8.0000    -0.26268297    -7.02647365    -0.36048543
   19 O                    8.0000     1.44101597    -5.93941062     1.65984566
   20 H                    1.0000    -0.64529586    -6.49981613    -1.51357424
   21 N                    7.0000     1.54648250     1.81806906    -0.54992269
   22 H                    1.0000     0.48697908     1.32939904    -1.32162850
   23 C                    6.0000     0.37550359     2.81881159     0.80098235
   24 O                    8.0000    -0.10379554     2.25207348     2.09201464
   25 H                    1.0000    -1.65744503     4.96051209     2.22468098
   26 H                    1.0000    -2.30320286     7.90238845     1.36696819
   27 H                    1.0000    -0.91491632     9.10180494    -1.12782244
   28 H                    1.0000     1.10103502     7.41442864    -2.75758259
   29 H                    1.0000     1.74125986     4.49174640    -1.88604172
   30 H                    1.0000     0.54657517    -1.00816385     2.65517721
   31 H                    1.0000     0.86383493    -3.88877831    -1.73109220
   32 H                    1.0000     3.03467187     0.51269599     1.32754238
   33 H                    1.0000    -3.63325296    -2.90971358    -2.14811004
   34 H                    1.0000    -1.56728340    -2.65369600    -3.07369315
   35 H                    1.0000    -2.35756819    -4.73633748    -2.57270035
   36 H                    1.0000    -3.92388112    -3.79381343     0.89544670
   37 H                    1.0000    -2.52230268    -5.59884847     0.63843107
   38 H                    1.0000    -2.08678126    -4.01230483     2.21565727

