When I finished QM/MM optimization, I wanted to get the charge density map, so I used "dplot" to generate gaussian cube file.
But when I open the cube file, I found that the volumetric datas in cube file were both zero. Part of the cube file is as follow:
CHARGE
Total Density
45 -18.897265 -18.897265 -18.897265
116 0.328648 0.000000 0.000000
116 0.000000 0.328648 0.000000
116 0.000000 0.000000 0.328648
6 6.000000 16.228967 -0.075589 42.755050
1 1.000000 17.572562 -0.995886 44.021167
1 1.000000 15.616696 1.710202 43.605427
8 8.000000 14.129481 -1.727210 42.397892
1 1.000000 13.458628 -1.370051 40.721705
6 6.000000 1.494773 -2.621050 33.004064
1 1.000000 -0.054802 -3.637723 32.100775
6 6.000000 3.896615 -4.208420 32.652575
1 1.000000 3.715201 -6.009329 33.669248
1 1.000000 4.265112 -4.665733 30.674032
1 1.000000 5.567133 -3.233321 33.399017
6 6.000000 0.895730 -2.352709 35.832984
1 1.000000 0.650066 -4.212199 36.713596
1 1.000000 2.430188 -1.394618 36.849657
1 1.000000 -0.848487 -1.286903 36.161797
17 17.000000 6.867264 -11.323238 40.956031
6 6.000000 8.038894 -8.554790 39.646451
6 6.000000 8.123932 -8.396053 37.017842
6 6.000000 9.015883 -6.224757 35.840543
6 6.000000 9.775553 -4.229207 37.361773
7 7.000000 10.726085 -1.893505 36.212819
8 8.000000 11.844802 -0.425188 37.622555
8 8.000000 10.357588 -1.559024 33.994281
6 6.000000 9.694294 -4.353929 39.967705
6 6.000000 8.896830 -6.555459 41.160122
6 6.000000 8.944073 -6.619710 43.994711
8 8.000000 7.281114 -7.615596 45.243820
7 7.000000 10.979308 -5.453749 45.079413
6 6.000000 11.066235 -4.922736 47.692904
6 6.000000 11.948737 -2.556799 48.462023
6 6.000000 11.956296 -1.942638 51.016932
6 6.000000 11.096471 -3.656620 52.823511
6 6.000000 10.293337 -6.041454 52.046833
6 6.000000 10.285779 -6.687740 49.497593
1 1.000000 7.490874 -9.987202 35.895345
1 1.000000 9.106590 -6.066020 33.799639
1 1.000000 10.179954 -2.713647 41.080753
1 1.000000 12.235976 -4.482430 43.975813
1 1.000000 12.585575 -1.224542 47.033390
1 1.000000 12.664944 -0.115273 51.612196
1 1.000000 11.098361 -3.159622 54.813392
1 1.000000 9.673507 -7.417175 53.437671
1 1.000000 9.667838 -8.535892 48.892880
1 1.000000 17.130663 0.302239 40.954338
1 1.000000 1.682347 -0.793541 32.149262
0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00
0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00
0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00
0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00
0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00
0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00
0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00
0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00
0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00
0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00
0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00
0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00
0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00
0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00
0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00
0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00
0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00
0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00
0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00
0.00000E+00 0.00000E+00
The input file is:
echo
start 3E00
memory total 6000 Mb
prepare
read 3E00_opt.rst
write 3E00_opt_bak_1.rst
end
task prepare
basis
* library 6-31g*
end
driver
maxiter 400
end
scf
singlet
rhf
maxiter 400
direct
print "parameters"
print "information"
print "convergence"
end
dft
xc m06-2x
iterations 400
print "coulomb fit"
print "intermediate energy info"
print "intermediate evals"
end
md
system 3E00_opt
sd 2000 init 0.01 min 1.0e-5 max 0.05
cutoff 1.0 qmmm 1.0
noshake solute
msa 6000
mwm 10000
print step 1 extra
print energies 1
end
qmmm
region qmlink mm_solute solvent
method bfgs sd sd
maxiter 400 2000 2000
ncycles 60
density espfit
end
dplot
TITLE CHARGE
vectors 3E00.movecs
LimitXYZ
-10.0 10.0 115
-10.0 10.0 115
-10.0 10.0 115
spin total
gaussian
output 3E00-charge-density.cube
end
task qmmm dft energy
task qmmm dplot
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