TCE init

[Zakhar Lyullin]

Dear all,
I am still trying to calculate interaction potential for various pairs of atoms, it is necessary for the calculation of scattering parameters. (My previous question here
 https://groups.google.com/g/nwchem-forum/c/4yx7eF6Msp0/m/Wu8FiAZgAQAJ)
Now I need to calculate the interaction potentials for various pairs of neutral atom and ion.I run the Be+1 calculation with He and get the error:

tce_init: no alpha irreps found                   1

As far as I understand, this is related to the geometry directive, namely the additional subordinate symmetry directive. 
For your convenience, please find attached the input file used in calculations. 

Looking to receive any suggestions how to solve it.

memory total 3000 mb
geometry
        Be 0.00000        -5.0        0.00000
        He 0.00000        5.0        0.00000
         symmetry cs
end
basis
    Be library aug-cc-pVDZ
    bqBe library Be aug-cc-pVDZ    
    He library aug-cc-pVDZ
    bqHe library He aug-cc-pVDZ
end
charge 1
bsse
    mon metal 1
    charge 1
    MULT 2    

    mon gas 2
    charge 0
    MULT 1
end

scf
  rohf
  DOUBLET
end
task scf

tce
 freeze atomic
 ccsd(t)
end
task tce

[Edoardo Aprà]

I am assuming you want to calculate the CCSD(T) BSSE correction, right?

Remove the 'task scf' line and your job will run to completion

scf
  rohf
  DOUBLET
end
# remove # task scf

tce
 freeze atomic
 ccsd(t)
end
task tce

[Zakhar Lyullin]

Dear Edoardo, thank you very much, it really helped.

понедельник, 31 января 2022 г. в 22:03:46 UTC+3, Edoardo Aprà: