Multiplicity problem


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Just Got Here
Hi,
I want to calculate an electron transfer reaction, NaCl -> Na+Cl-, with follow input file. But this calculation stops with a error, “scf: no. of closed-shell electrons is not even! 0”.


TITLE "NaCl_et"
start NaCl_et

geometry Na units angstroms print xyz noautoz noautosym
 Na         0.0  0.0  0.0
end

geometry Cl units angstroms print xyz noautoz noautosym
 Cl         5.0 0.0 0.0
end

geometry Na_Cl units angstroms print xyz noautoz noautosym
 Na        0.0  0.0  0.0
Cl 5.0 0.0 0.0
end

basis
* library 6-31G*
end

scf
  doublet; uhf; vectors input atomic output Na.movecs
end
charge 0
set geometry Na
task scf

scf
  doublet; uhf; vectors input atomic output Cl.movecs
end
charge 0
set geometry Cl
task scf

scf
  singlet; uhf; vectors input atomic output Nap.movecs
end
charge 1.00
set geometry Na
task scf

scf
  singlet; uhf; vectors input atomic output Clm.movecs
end
charge -1.00
set geometry Cl
task scf

  1. ET reactants:
scf
 singlet; uhf; vectors input fragment Na.movecs Cl.movecs output NaCl.movecs
end
set geometry Na_Cl
task scf

  1. ET products:
scf
 singlet; uhf; vectors input fragment Nap.movecs Clm.movecs output NapClm.movecs
end
task scf

et
vectors reactants NaCl.movecs
vectors products NapClm.movecs
end
task scf et

I think this error is caused by inappropriate multiplicity. In this file, Cl has more than one alpha spins to beta spins and Na does too. So if Cl and Na are combined, they would contain more than two alpha spins to beta spins and it would be not singlet anymore.

Then, I want to calculate to make Cl have more than one beta spins to alpha spins.

How can I assign as it?