COSMO directive failing in NWChem Revision 29289

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Hi NWChemists,

This is my first post on the forum, so apologies if this is the wrong section to post in or I miss out important info - I'll do my best.

I am attempting to use the COSMO directive in order to include an implicit acetonitrile solvent when performing a DFT calculation on a dye molecule. See the input file below:

echo

start K19

title "K19 (monoprotonated) in acetntrl implicit COSMO solvent. B3LYP/6-31G*"

scratch_dir /tmp

charge -1

geometry noautosym noautoz units au

   Ru     -0.766047   1.092791  -3.948112
   C       3.191775   2.729701  -7.535758
   C       1.303470  -0.993575  -8.958434
   C       4.695342   2.842073  -9.694918
   C       3.232762   4.622928  -5.502175
   C       2.755005  -0.964720 -11.149948
   H      -0.097944  -2.437783  -8.575408
   H       6.041328   4.347613 -10.056043
   C       4.852504   6.711074  -5.480247
   H       2.563384  -2.411548 -12.589761
   C       1.501251   5.901364  -1.637723
   C       4.782180   8.416150  -3.474487
   H       6.166341   7.028087  -7.017078
   C       3.059652   7.998430  -1.504584
   H       0.118970   5.509484  -0.178468
   H       2.929370   9.284826   0.081971
   C      -2.025296  -0.012896   1.358559
   C      -5.025614   2.707023  -0.378837
   C      -3.389021  -0.110723   3.613395
   C       0.356948  -1.384249   0.902480
   C      -6.452409   2.676831   1.809072
   H      -5.600219   3.759755  -2.039055
   C      -5.654194   1.235731   3.903339
   H      -2.715211  -1.265583   5.167214
   C       1.551213  -2.883269   2.711154
   H      -8.192094   3.757825   1.854153
   C       3.538899  -2.298798  -1.991597
   C       3.815370  -4.153825   2.177749
   H       0.713183  -3.090878   4.570389
   C       4.799444  -3.812970  -0.276409
   H       4.245696  -2.034690  -3.895652
   H       6.530335  -4.735018  -0.869875
   N       1.568865   4.235516  -3.563870
   N       1.519703   0.801106  -7.172370
   N      -2.844950   1.408507  -0.620709
   N       1.362188  -1.082930  -1.453739
   C      -4.558467   4.890165  -6.888563
   C      -3.660667  -4.212143  -4.895535
   S      -4.813895  -7.068742  -5.183549
   S      -6.477469   7.031798  -8.033062
   N      -3.196317   3.350429  -6.015311
   N      -2.817939  -2.152052  -4.702790
   C       6.543573  10.604145  -3.509224
   O       8.103992  11.017279  -5.137526
   O       6.248122  12.151410  -1.477338
   H       7.479534  13.501316  -1.711860 
   C       6.148523   1.099020 -13.982973
   O       7.587160   2.978154 -14.069102
   O       5.798093  -0.693899 -15.481110
   C       4.494079   0.977265 -11.551503
   C       4.986255  -5.709360   4.130707
   H       3.955432  -5.763629   5.910758
   C       7.156157  -7.037142   3.908996
   H       8.165551  -6.970753   2.117048
   C       8.365684  -8.610803   5.827401
   C      10.631007  -9.856884   5.227303
   C       7.394723  -8.971853   8.288381
   C      11.893903 -11.390925   6.958811
   H      11.428984  -9.622685   3.348088
   C       8.625177 -10.485704  10.030013
   H       5.646533  -8.053045   8.845647
   C      10.890818 -11.712771   9.383272
   H      13.635028 -12.314046   6.400271
   H       7.872875 -10.759774  11.918890
   O      11.948062 -13.157088  11.237904
   C      14.225402 -14.461035  10.687625
   H      14.719166 -15.486530  12.408053
   H      13.974035 -15.811505   9.132701
   H      15.759518 -13.148850  10.207660
   C      -7.033338   1.067759   6.286268
   H      -6.153826  -0.137974   7.702539
   C      -9.233126   2.239071   6.836399
   H     -10.094869   3.430820   5.397392
   C     -10.661534   2.104382   9.193509
   C     -12.930770   3.463882   9.401064
   C      -9.901778   0.670705  11.313156
   C     -14.396807   3.423836  11.590708
   H     -13.571959   4.582316   7.800632
   C     -11.333343   0.610955  13.500335
   H      -8.164116  -0.418398  11.243795
   C     -13.599028   1.988059  13.661873
   H     -16.136778   4.502624  11.654999
   H     -10.746154  -0.495789  15.124755
   O     -14.865730   1.796220  15.898343
   C     -17.179519   3.124819  16.159866
   H     -18.582707   2.492632  14.768345
   H     -17.863420   2.701086  18.059191
   H     -16.908128   5.173203  15.969537

end

basis
  *  library  6-31g* except Ru
  Ru  library  lanl2dz_ecp
end

ecp
  Ru  library  lanl2dz_ecp
end

dft
  noio
  direct
  xc b3lyp
  maxiter 100
  vectors output dyeMOs.movecs
end

cosmo
  dielec 35.88
end

task dft energy



When I run this input on NWChem Revision 27746 (Version 6.6), it works without any problems. This was on a computer cluster than I can no longer use.

However, when attempting to run this on the cluster I'm on currently, using NWChem Revision 29289 (development version), the following error is thrown:


------------------------------------------------------------------------
 cosmo_input is not in this build of NWChem                   0
 ------------------------------------------------------------------------
 ------------------------------------------------------------------------
  current input line :
   122: cosmo
 ------------------------------------------------------------------------
 ------------------------------------------------------------------------
 A feature requested has not yet been implemented

 ------------------------------------------------------------------------
 For more information see the NWChem manual at
 http://www.nwchem-sw.org/index.php/NWChem_Documentation



I wanted to check if this is genuinely the case in this particular revision (29289), and if it was intentional that the COSMO functionality is not available or if this is a bug of some kind.

If need be, I can look into installing previous or subsequent versions/revisions, but I just wanted to check if that's necessary or not.

Thanks very much in advance for any help!


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