Hello!
I am trying to compute a simple CCSDT computation and I want to take into account the BSSE correction. My system is CH4 + H and I describe two different monomers. The first one is the methane and the sond one is the hydrogen with 1 electron. Soi, the 2 monomers have 2 different multiplicity.
When I am trying to compute this input file:
geometry units angstrom
symmetry c1
C 8.77882 4.09466 8.18421
H 9.37839 4.74587 7.64094
H 8.17915 3.55170 7.53275
H 9.37839 3.44344 8.72748
H 8.478984 4.366134 8.509940
H 7.920094 4.872164 9.117099
end
charge 0
basis
H library cc-pvtz
C library cc-pvtz
bqH library H cc-pvtz
bqC library C cc-pvtz
end
BSSE
MON first 1 2 3 4 5
MON second 6
END
scf
doublet; rohf
end
TCE
scf
ccsd(t)
END
task tce energy
The associated output is :
scf: no. of closed-shell electrons is not even! 1
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current input line :
50: task tce energy
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There is an error in the input file
I know that the problem is the description of 2 monomers but How can I describe the multiplicity of monomer in the input file? Do I need to make the Counterpoise correction manually?
If I do not add the scf module, I have the same output for the singlet monomer.
In advance, thank you!
Guillaume
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