Dear Users, I have a question on basis sets.
In the four cases below, is case 1 equivalent to case 2? Is case 3 equivalent to case 4? If not, then why? Thank you. Case 1 %block PAO.Basis O 2 n=2 0 2 0.0 0.0 1.0 1.0 n=2 1 3 P 1 0.0 0.0 0.0 1.0 1.0 1.0 %endblock PAO.Basis Case 2 %block PAO.Basis O 2 n=2 0 2 0.0 0.0 1.0 1.0 n=2 1 3 0.0 0.0 0.0 1.0 1.0 1.0 n=3 2 1 0.0 1.0 %endblock PAO.Basis Case 3 %block PAO.Basis Zn 2 n=4 0 2 P 1 0.0 0.0 1.0 1.0 n=3 2 1 0.0 1.0 %endblock PAO.Basis Case 4 %block PAO.Basis Zn 2 n=4 0 2 0.0 0.0 1.0 1.0 n=4 1 1 0.0 1.0 n=3 2 1 0.0 1.0 %endblock PAO.Basis
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