I think this is supposed to work:
set "esp:input vectors" molecule.mp2nos
task esp
But, when I do this, the charges (I believe this is the third column in the .q file?) are greater than 10 in magnitude, which doesn't make sense.
Here is the complete input file:
start deoe_cc_pvdz
title "DEOE in cc-pVDZ basis set"
memory 8192 mb
geometry units an
C -1.138458405 0.295977879 4.053849093
H -0.445533288 1.163188459 4.099909831
H -0.937699150 -0.250465408 5.000113568
H -2.204981379 0.606692758 4.036355973
C -0.878280440 -0.599376286 2.838121174
H -1.588777240 -1.453414605 2.849690334
H 0.171751759 -0.913615377 3.019799948
O -0.889456004 0.159369511 1.63987382
C -0.506661211 -0.554156442 0.463286621
H -1.270644809 -1.314787788 0.194790778
H 0.362807111 -1.184783051 0.747286477
C 0.017283481 0.382141210 -0.680689543
H -0.674968178 1.088619621 -1.1866509
H 0.882008136 0.772750928 -0.102765395
O 0.641335905 -0.274634875 -1.727535359
C 1.050331511 0.742455860 -2.74062883
H 0.160559452 1.313580577 -3.081866636
H 1.909272602 1.365627192 -2.411693134
C 1.645811150 -0.133847696 -3.858747259
H 0.860175341 -0.714554499 -4.38778127
H 2.024928902 0.563814639 -4.635830263
H 2.435501911 -0.811680613 -3.469835908
end
basis spherical
* library cc-pvdz
end
mp2
tight
end
task mp2 optimize
set "esp:input vectors" deoe_cc_pvdz.mp2nos
task esp
And here is the .q file:
22 1
C 0.037717 0.414233 0.007818 49.927442
H 0.112752 0.412414 0.088275 -20.455040
H -0.021403 0.506699 0.016607 -22.903454
H 0.090447 0.414980 -0.088753 -18.803981
C -0.052066 0.292344 0.017375 37.667465
H -0.128646 0.293592 -0.062917 -14.951989
H -0.106329 0.291053 0.114158 -16.968940
O 0.029349 0.176993 0.005469 -14.359779
C -0.046786 0.058284 0.013368 23.299702
H -0.122610 0.053310 -0.067343 -10.852662
H -0.100369 0.050844 0.110124 -12.100952
C 0.049464 -0.058068 -0.000334 34.488924
H 0.103097 -0.050548 -0.097055 -10.682200
H 0.125228 -0.053176 0.080438 -10.354863
O -0.026699 -0.176771 0.007405 -8.755727
C 0.054738 -0.292129 -0.004327 45.663121
H 0.109212 -0.290831 -0.100989 -14.478850
H 0.131133 -0.293371 0.076138 -15.384722
C -0.035068 -0.414013 0.005047 57.950218
H -0.109928 -0.412221 -0.075572 -19.087625
H 0.024074 -0.506482 -0.003585 -20.986557
H -0.088004 -0.414735 0.101505 -17.869574
Any idea what I am doing wrong or misunderstanding?
Thanks!
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