Hi,
I use the exact same example given in the documentation to try the ONIOM calculation, but it gave me an error saying :
oniom: model does not have correct symmetry 0
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There is an error related to the specified geometry
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This is the input file:
start
basis spherical
H library 6-311++G**; C library 6-311++G**
end
title "ONIOM Me-CH2"
geometry autosym
H -0.23429328 1.32498565 0.92634814
H -0.23429328 1.32498565 -0.92634814
C -0.13064265 0.77330370 0.00000000
H -1.01618703 -1.19260361 0.00000000
H 0.49856072 -1.08196901 -0.88665533
H 0.49856072 -1.08196901 0.88665533
C -0.02434414 -0.71063687 0.00000000
end
scf; uhf; doublet; thresh 1e-6; end
mp2; freeze atomic; end
oniom
high mp2
low scf
model 3 3 7 0.724
end
task oniom
title "ONIOM Me-Me"
geometry # Note cannot use full D3D symmetry here
H -0.72023641 0.72023641 -1.16373235
H 0.98386124 0.26362482 -1.16373235
H -0.26362482 -0.98386124 -1.16373235
C 0.00000000 0.00000000 -0.76537515
H 0.72023641 -0.72023641 1.16373235
H -0.98386124 -0.26362482 1.16373235
H 0.26362482 0.98386124 1.16373235
C 0.00000000 0.00000000 0.76537515
end
scf; rhf; singlet; end
oniom
high mp2
low scf
model 4 4 8 0.724
end
task oniom
Has anyone encountered the same problem ?
Thanks in advance for your help.
Regards,
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