Neglecting a Basis Function

Some programs, such as COLUMBUS, allow a calculation to be done with some orbitals completely neglected from the calculation. For example, in a transition metal compound, four d functions could be used so that the calculation would have no way to occupy the function that was left out. 

This is a reliable way to obtain an excited-state wave function even when it is not the lowest-energy wave function of that symmetry. However, it might take a bit of work to construct the input. 

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