Hi all,
I optimised the geometry of the molecule using B3LYP/6-31g* with another package, and am interested in the response near the electronic excitation at 5.4976991E-2 Hartrees (calculated separately using linear response TDDFT). My input file was as follows:
title "3DPP-TT-T trans - Geom from b3lyp/6-31g* Gaussian job. B3LYP sp."
echo "3DPP-TT-T wiggly snake"
memory stack 300 mb heap 300 mb global 600 mb
echo
geometry noautoz units angstroms
H 30.556636 1.116992 0.025631
C 29.511828 0.835426 0.025243
C 28.995938 -0.432741 0.031124
C 27.573987 -0.403253 0.028372
C 27.027208 0.881127 0.020466
C 25.618705 0.922735 0.017654
H 29.603458 -1.329951 0.037065
H 25.006092 1.819794 0.011675
S 26.323949 -1.610170 0.032573
S 28.291320 2.087486 0.016291
C 25.061907 -0.350750 0.023477
C 23.648388 -0.610297 0.022190
C 21.367632 -0.325869 0.016325
C 21.605981 -1.750074 0.024210
C 22.621453 0.338113 0.015274
C 22.383571 1.762551 0.007195
O 23.125497 2.743450 0.003362
O 20.864283 -2.731330 0.027853
N 20.953825 1.875220 0.003858
N 23.036158 -1.862378 0.027566
C 20.340412 0.622657 0.009295
C 23.648257 -3.179355 0.035762
H 24.257668 -3.333535 0.931884
H 22.823586 -3.894779 0.037747
H 24.261467 -3.342891 -0.856093
C 20.342258 3.192244 -0.004594
H 21.167404 3.907187 -0.006859
H 19.733052 3.347071 -0.900850
H 19.729470 3.356922 0.887451
C 18.929385 0.362829 0.007965
C 18.371195 -0.913274 0.013211
C 16.967159 -0.871827 0.010516
C 16.417263 0.413861 0.003353
C 15.006384 0.447487 0.000681
H 18.984939 -1.809606 0.018755
H 14.409559 1.352388 -0.004735
S 15.708095 -2.081865 0.014042
S 17.667148 1.622218 -0.000337
C 14.456621 -0.823707 0.005769
C 13.065307 -1.192698 0.004930
C 12.502233 -2.456887 0.009556
C 11.091491 -2.453842 0.006964
S 11.802288 0.030367 -0.002820
H 13.094702 -3.365522 0.014697
H 10.495158 -3.359975 0.009912
C 10.533869 -1.187251 0.000333
C 9.144321 -0.812264 -0.003805
C 8.600175 0.461522 -0.010088
C 7.189366 0.434173 -0.012620
C 6.633535 -0.849250 -0.008359
C 5.229734 -0.884459 -0.010823
H 9.201074 1.363722 -0.012639
H 4.611919 -1.778028 -0.008258
S 5.945087 1.648252 -0.019933
S 7.887308 -2.064906 -0.001023
C 4.676918 0.394488 -0.017124
C 3.267887 0.660331 -0.020673
C 0.985803 0.384734 -0.022977
C 1.229946 1.808461 -0.028804
C 2.235598 -0.284168 -0.018244
C 1.991418 -1.707934 -0.012447
O 2.729946 -2.691566 -0.007117
O 0.491462 2.792151 -0.034258
N 0.561800 -1.814788 -0.014146
N 2.659563 1.915322 -0.027022
C -0.046521 -0.559805 -0.020347
C 3.276784 3.229835 -0.032245
H 3.889643 3.382645 -0.926324
H 2.454885 3.948457 -0.036630
H 3.887258 3.390868 0.862009
C -0.055577 -3.129228 -0.009268
H 0.766204 -3.847988 -0.005515
H -0.668122 -3.282352 0.884971
H -0.666444 -3.289718 -0.903354
C -1.455462 -0.293837 -0.023266
C -2.007867 0.985316 -0.029378
C -3.411599 0.950648 -0.030594
C -3.968019 -0.332542 -0.025654
C -5.378865 -0.359211 -0.026813
H -1.389763 1.878687 -0.032553
H -5.980248 -1.261083 -0.023791
S -4.664737 2.166916 -0.036578
S -2.724162 -1.547128 -0.019161
C -5.922386 0.914896 -0.032543
C -7.311560 1.291059 -0.034832
C -7.867663 2.558321 -0.043720
C -9.278316 2.563180 -0.043277
S -8.581543 0.075008 -0.025030
H -7.270216 3.463702 -0.050860
H -9.869661 3.472524 -0.050283
C -9.843057 1.299684 -0.034037
C -11.234896 0.933069 -0.030954
C -11.787375 -0.337045 -0.030404
C -13.198110 -0.300531 -0.026636
C -13.745360 0.986374 -0.024419
C -15.149170 1.031061 -0.020815
H -11.192372 -1.243168 -0.033218
H -15.760888 1.928780 -0.018457
S -14.450859 -1.506161 -0.024294
S -12.483865 2.193808 -0.026528
C -15.710413 -0.243863 -0.020165
C -17.121722 -0.500484 -0.016240
C -19.401948 -0.210095 -0.008216
C -19.167769 -1.635016 -0.011229
C -18.147176 0.450547 -0.011788
C -18.381923 1.875835 -0.008177
O -17.637016 2.854662 -0.009676
O -19.912503 -2.614181 -0.010933
N -19.810928 1.992265 -0.002091
N -17.738534 -1.751425 -0.015931
C -20.427601 0.741540 -0.001847
C -17.130300 -3.069967 -0.019760
H -16.516958 -3.232542 0.872300
H -17.957232 -3.782849 -0.018277
H -16.522348 -3.229939 -0.915980
C -20.419446 3.310841 0.001557
H -19.592931 4.024128 -0.002857
H -21.035258 3.471611 -0.889043
H -21.025248 3.471451 0.899049
C -21.838962 0.486069 0.003799
C -22.400600 -0.788355 0.000612
C -23.805023 -0.743456 0.010893
C -24.351010 0.542968 0.021133
C -25.764120 0.580243 0.019389
H -21.789224 -1.686325 -0.007665
H -26.360535 1.485206 0.005035
S -25.069193 -1.948847 0.017601
S -23.098783 1.748245 0.017945
C -26.314610 -0.687730 0.012074
C -27.712626 -1.056445 0.005343
C -28.283491 -2.280645 -0.278533
C -29.703014 -2.279555 -0.192318
S -28.961529 0.116324 0.396883
H -27.700065 -3.151161 -0.559150
H -30.318391 -3.150775 -0.387757
C -30.213676 -1.058520 0.155334
H -31.249298 -0.775701 0.287540
end
basis
* library 6-31g*
end
dft
iterations 100
print kinetic_energy
[[Media:
xc B3LYP
direct
decomp
end
task dft energy]]
property
response 1 5.4976991E-2
damping 0.007
end
raman
resonance
lorentzian
end
task dft raman
The DFT energy calculation works, but the resonance raman calculation fails with the following few lines:
------------------------------------------------------------------------
hess_init: could not allocate g_rhs 555
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
171: task dft raman
------------------------------------------------------------------------
------------------------------------------------------------------------
------------------------------------------------------------------------
For more information see the NWChem manual at
http://nwchemgit.github.io/index.php/NWChem_Documentation
For further details see manual section:
0:0:hess_init: could not allocate g_rhs:: 555
Last System Error Message from Task 0:: Inappropriate ioctl for device
[cli_0]: aborting job:
application called MPI_Abort(comm=0x84000001, 555) - process 0
(rank:0 hostname:cx1-1-19-4.cx1.hpc.ic.ac.uk pid:32574):ARMCI DASSERT fail. ../../ga-5-1/armci/src/common/armci.c:ARMCI_Error():208 cond:0
hess_init: could not allocate g_rhs 555
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
0:
------------------------------------------------------------------------
------------------------------------------------------------------------
------------------------------------------------------------------------
For more information see the NWChem manual at
http://nwchemgit.github.io/index.php/NWChem_Documentation
If anyone has any advice, I would be very grateful! Thanks in advance.
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