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The 10 highest occupied and 10 lowest unoccupied molecular orbitais were active in the MRDCI procedure for single and double excitations relative to the reference determinants. The SCF determinant, three singly excited determinants (HOMO → LUMO, HOMO - 1 → LUMO, HOMO → LUMO + 1), and the doubly excited determinant with both electrons promoted from the HOMO to the LUMO (HOMO, HOMO → LUMO, LUMO) were chosen as reference determinants.
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(e) The 10 highest occupied and 10 lowest unoccupied molecular orbitais were active in the MRDCI procedure for single and double excitations relative to the reference determinants. The SCF determinant, three singly excited determinants (HOMO → LUMO, HOMO - 1 → LUMO, HOMO → LUMO + 1), and the doubly excited determinant with both electrons promoted from the HOMO to the LUMO (HOMO, HOMO → LUMO, LUMO) were chosen as reference determinants.
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Because no significant charge redistribution is observed upon relaxation from Si into Ti (corresponding state dipole moment changes less than 0.6 D), we expect a relaxation energy not larger than 0.2 eV).
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Because no significant charge redistribution is observed upon relaxation from Si into Ti (corresponding state dipole moment changes less than 0.6 D), we expect a relaxation energy not larger than 0.2 eV).
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