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The full basis used for the present calculation consists of atomic orbitals 1s, 2s, 3s, 4s, 2p, 3p, 4p, and 3d for Si and 1s, 2s, 3s, 2p, and 3for O and N. The core orbitals (Si 1s, 2s, 2and O-N 1s) are later orthogonalized to the noncore orbitals.
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