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. Because when deleting the cs symmetry directive from the calculation file, the error changes to the following:

etc_init: non-Abelian symmetry not allowed 0

Can you please help me, is the task of calculating the interaction of an ion with an atom (Be+1 with He; He+1 with Be) feasible in NWChem? It is also important for me to separate cases like Be+ - He interaction and He+ - Be interaction though I am not sure how to do it.
For your convenience, please find attached the input file used in calculations. Looking to receive any suggestions how to solve it.

memory total 3000 mbgeometry
        Be 0.00000        -5.0        0.00000
        He 0.00000        5.0        0.00000
         symmetry cs
endbasis
    Be library aug-cc-pVDZ
    bqBe library Be aug-cc-pVDZ    
    He library aug-cc-pVDZ
    bqHe library He aug-cc-pVDZ
end
charge 1bsse
    mon metal 1
    charge 1
    MULT 2    mon gas 2
    charge 0
    MULT 1
end
scf
  rohf
  DOUBLET
end
task scftce
 freeze atomic
 ccsd(t)
end
task tce 

[Edoardo Aprà]

You might want to disable symmetry by using the following scf input lines

scf
  rohf
  doublet

  sym off

  adapt off
end

[Zakhar Lyullin]

Thank you very much for the answer. Disabling symmetry in scf allows to calculate scf.
But I need to calculate the interaction potentials for different pairs of neutral atom and ion. And to do this, i need to perform the ccsd(t) task. Disabling scf symmetry does not help in solving the problem of the need for symmetry in the tce block. Looking to receive any suggestions how to solve it.

It is also important for me to separate cases like Be+ - He interaction and He+ - Be interaction though I am not sure how to do it. I have implemented this in a bsse block, but I am sure if it is correct. Could you please point out to me whether this method of separating the charges of the elements will work or not?

Through my fault, the previously attached calculation text was slightly deformed and some lines merged together. I'm sorry. I attach the input file below.

memory total 3000 mb

вторник, 21 декабря 2021 г. в 22:57:49 UTC+3, Edoardo Aprà:

[Edoardo Aprà]

Could you elaborate what the problem is here? I am not quite sure what you mean by "Disabling scf symmetry does not help in solving the problem of the need for symmetry in the tce block"

[Zakhar Lyullin]

Thanks for the answer, I will try to clarify what the problem is here.

The first issue in this forum thread is that when I try to calculate the interaction potential of two particles, one of which is charged and the other neutral, I encounter an error:

tce_init: no alpha irreps found                   1

Or after changing the geometry block:

etc_init: non-Abelian symmetry not allowed 0

These errors, as far as I understand, are related to the requirement of the tce block to the geometry of the system.
You suggested disabling symmetry in the scf block. But my issue is not in the scf block, but in the tce block.
The additions you recommended to the input file do not help solve the errors that hinder my task.

The second issue is that I need to explicitly separate the charges of the particles (separate cases like Be+ - He interaction and He+ - Be interaction).
So far, I think I'm doing the right thing when I first set the total charge of the system, and then assign the necessary charge to each particle in the bsse block. But I am not sure that this approach is correct. Will I be able to simulate two different interaction processes in this way (I mean to separate the potentials Be+_He from He+_Be).

Looking to receive any suggestions how to solve it.

And thank you for actively discussing my problems!

среда, 12 января 2022 г. в 21:17:17 UTC+3, Edoardo Aprà:

[Edoardo Aprà]

If you upload the specific input and output files for each one of the issues you are referring to, you avoid other people having to do any guesswork.

[Zakhar Lyullin]

In my opinion, my two problems are related and that's why I published them together in one request. I'm sorry if I confused you. I will post the questions separately. And below I will describe only one of them. I am 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) 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
I think the error is related to the geometry requirements on the part of the tce block. You suggested disabling symmetry in the scf. But my issue is not in the scf block, but in the tce block. The additions you recommended to the input file do not help solve the errors that hide my task. For your convenience, please find attached the input file used in calculations. Looking to receive any suggestions how to solve it.

четверг, 20 января 2022 г. в 20:32:05 UTC+3, Edoardo Aprà: