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Higher Roots of a Cl

For conhguration interaction calculations of double excitations or higher, it is possible to solve the Cl super-matrix for the 2nd root, 3rd root, 4th root, and so on. This is a very reliable way to obtain a high-quality wave function for the hrst few excited states. For higher excited states, CPU times become very large since more iterations are generally needed to converge the Cl calculation. This can be done also with MCSCF calculations. [Pg.218]

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