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://nwchemgit.github.io/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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