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