Hello,
I am trying to run a COSMO NMR calculation on this input file:
memory stack 1000 mb heap 300 mb global 1500 mb
echo
start
charge 0
geometry units angstroms print xyz autosym
C 3.294011 1.439758 2.912595
C 4.513596 2.053851 3.194213
C 4.778033 3.332096 2.711103
C 3.822888 3.999027 1.944249
C 2.583098 3.399222 1.656556
C 2.320300 2.105460 2.153919
H 3.108210 0.434581 3.284683
H 5.261259 1.531407 3.785320
H 5.730180 3.809654 2.927360
H 4.047036 4.997131 1.571443
C 1.027989 1.400947 1.821152
H 1.219816 0.719254 0.983204
H 0.690955 0.802070 2.675081
C -0.072419 2.385879 1.439551
H -0.949801 1.831818 1.093848
H -0.392119 2.967206 2.311793
N 0.414834 3.320870 0.432660
C 1.556140 4.159283 0.809116
H 2.092346 4.421181 -0.114221
C 0.134050 7.884026 2.542480
C 0.365255 7.783413 1.173054
C 0.826464 6.583544 0.628028
C 1.069442 5.465520 1.444977
C 0.819150 5.582960 2.823139
C 0.359426 6.784523 3.367054
H -0.225151 8.817940 2.966250
H 0.183179 8.637197 0.525572
H 0.990338 6.521906 -0.447050
H 0.986132 4.739485 3.489491
H 0.176787 6.860615 4.435763
C -0.136863 3.459096 -0.822440
O 0.273166 4.235369 -1.677667
O -1.189790 2.620773 -1.024293
C -2.896164 0.466641 -1.983651
C -3.160469 1.958914 -2.253589
C -1.810080 2.703347 -2.319617
C -0.936504 2.034669 -3.411825
C -1.991438 -0.101463 -3.088237
H -3.845708 -0.081771 -1.962525
H -2.424716 0.328940 -1.003742
H -3.801183 2.374112 -1.468385
H -2.001483 3.755970 -2.567935
H 0.006339 1.658137 -2.996134
H -0.653963 2.785610 -4.160505
H -2.485643 -0.950776 -3.576341
H -1.073864 -0.510407 -2.646875
N -1.646281 0.922163 -4.098368
C -2.893394 1.448008 -4.694863
H -3.417274 0.643207 -5.225624
H -2.650355 2.194755 -5.461103
C -3.820857 2.067214 -3.635931
H -4.785672 1.546211 -3.634118
H -4.018904 3.117826 -3.879012
end
basis
* library 6-31G**
end
dft
xc b3lyp
mult 1
end
cosmo
do_cosmo_smd_true
solvent chloroform
end
task dft energy
property
shielding
end
task dft property
However the calculation fails with:
cosmo_input: read unknown keyword: do_cosmo_smd_true
------------------------------------------------------------------------
cosmo_input: unknown keyword 911
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
74: do_cosmo_smd_true
------------------------------------------------------------------------
------------------------------------------------------------------------
There is an error in the input file
------------------------------------------------------------------------
This is using branch 6.5, revision 26243. I read this previous thread (http://nwchemgit.github.io/Special_AWCforum/st/id1596/) with the same problem, however the suggested solution in that case was to upgrade to version 6.5.
Funny thing is that this calculation was running fine on a different machine with version 6.0 on it.
I would appreciate any help suggestions on how to solve this. Thanks!
|