Thank you.
By "both input files," I assume you mean the optimization and the esp files; however, I will also post the original, non-converging mp2 optimization file, as if this had worked, switching basis sets for the esp calculation would not have been necessary.
Input file for mp2 optimization:
start deoe_cc
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
task mp2 optimize
Input file for esp calculation:
restart deoe_cc
basis spherical
* library aug-cc-pvdz
end
task esp
Input file for mp2 optimiziation with aug-cc-pvdz basis set:
start deoe_cc
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 aug-cc-pvdz
end
task mp2 optimize
task esp
Note: With this last input file, the norm of the energy gradient did not reach convergence criteria. We tried first optimizing using a smaller basis set (worked fine) and then restarting in aug-cc-pvdz, but this did not help with convergence.
Thanks again,
Keri
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