title "Ground state calculation for Mg cation 1s (1) DKH, Delta-ROHF Delta-SCF"
echo
charge 0
geometry
zmatrix
Mg
end
end
basis noprint
* library cc-pVTZ_DK
end
relativistic
douglas-kroll on
end
scf
noprint "final vectors analysis"
singlet
maxiter 200
vectors output input.movecs
end
task scf energy
title "Mg cation 1s (1) DKH, Delta-ROHF"
echo
charge 1
geometry
zmatrix
Mg
end
end
basis noprint
* library cc-pVTZ_DK
end
relativistic
douglas-kroll on
end
scf
noprint "final vectors analysis"
doublet
maxiter 200
vectors input input.movecs swap 1 6 lock
end
task scf energy
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