SCF error

[Zakhar Lyullin]

Dear all,

I'm a new NWChem user and I need to calculate interaction potential for various pairs of atoms, it is necessary for the calculation of scattering parameters. Previously I have succeed in calculations of interaction potentials for a few pair of elements such as Be-He.

Now I'm trying to perform ссsd(t) task for two elements, one of which is He and the other is Al, and I get an error:
scf: the number of electrons in a closed shell is not equal! 0

I linking this problem with the fact that Al is a transition metal as I manage to solve this task with other elements such as Be or Mg. However it is not clear for me how to fix this taking into account that I use uhf calculations and do no specify spin of the system.
For your convenience please find attached the input file used in calculations. Looking to receive any suggestions how to solve it.

Thanks in advance and all the best,
Zakhar

memory total 100000 mb
geometry
        Al 0.00000  0.00000  0.00000
        He 0.00000  0.00000  7.0
end

basis
    Al library aug-cc-pVDZ
    bqAl library Al aug-cc-pVDZ
    He library aug-cc-pVDZ
    bqHe library He aug-cc-pVDZ
end

bsse
    mon metal 1
    mon gas 2
end

scf
  uhf
end

task scf
task ccsd(t)

[Edoardo Aprà]

Here are the changes needed

More details at

https://nwchemgit.github.io/TASK.html#task-directive-for-bsse-calculations

start bsse_alhe

memory total 2000 mb
geometry
 Al 0.00000  -3.5  0.00000
 He 0.00000   3.5  0.00000
symmetry cs

end

basis
    Al library aug-cc-pVDZ
    bqAl library Al aug-cc-pVDZ
    He library aug-cc-pVDZ
    bqHe library He aug-cc-pVDZ
end

bsse
    mon metal 1

    mult 2

    mon gas 2
end

scf

  rohf
  doublet
end

task scf

tce
 freeze atomic
 ccsd(t)
end
task tce

[Zakhar Lyullin]

Dear Edoardo, thank you very much for clarifying this!

четверг, 11 ноября 2021 г. в 21:45:40 UTC+3, Edoardo Aprà: