Pr3+ ion SCF calculation using Stuttgart large core ECP gives 'atomscf' error


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Forum Vet
11:35:15 AM PST - Mon, Nov 6th 2017
You can fix this problem in two ways.
1) Use a basis with f orbitals (since the atomic calculation on Pr neutral is crashing when looking for an f shell to fill) or
2) Use the 1-electron hamiltonian as starting guess using the input lines

scf
 vectors input hcore
end


http://nwchemgit.github.io/index.php/Release66:Hartree-Fock_Theory_for_Molecules#VECTORS_--_...