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Péter R. Nagy and Ágnes Szabados Unitary perturbation theory applied to multiconfigurational reference functions International Journal of Quantum Chemistry 113

Version of Record online: 18 APR 2012 | DOI: 10.1002/qua.24103

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Unitary perturbation theory (UPT) is a procedure to correct an initial wavefunction Ψ0 in a norm conserving manner. The theory is generalized here for the case of a multideterminantal wavefunction. By construction, UPT is free form the general pitfall of multireference perturbation theories, the intruder state problem. Application of UPT is presented for ground and excited states of computationally challenging molecular systems.

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