Hi,
When I try to run mp2 calculations on the following geometry the code crashes.
geometry units angstrom
#symmetry c1
O 20.591 27.211 26.352;H 21.024 26.573 26.019;O 21.546 24.721 25.823;C 20.699 23.878 25.511
end
basis "ao basis"
* library 6-311+g*
bqH library H 6-311+g*
bqO library O 6-311+g*
bqC library C 6-311+g*
end
scf
doublet
direct
maxiter 1000
end
mp2
freeze atomic
end
bsse
mon first 1 2
mon second 3 4
end
task mp2 energy
But ending up with an error again saying:
mp2_grad: unknown SCFTYPE 0
I have tried "rhf" also, but it raised the same error.
Please provide some suggestion to resolve this issues.
Thank you.
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