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The combined density functional theory and multireference configurationinteraction (DFT/MRCI) method is a powerful tool for the calculation of excitedelectronic states of large molecules. There exists, however, a large amount ofsuperfluous configurations in a typical DFT/MRCI wave function. We show thatthis deadwood may be effectively removed using a simple configuration pruningalgorithm based on second-order Epstein-Nesbet perturbation theory. Theresulting method, which we denote p-DFT/MRCI, is shown to result in orders ofmagnitude saving in computational timings, while retaining the accuracy of theoriginal DFT/MRCI method.

Removing the deadwood from DFT/MRCI wave functions: The p-DFT/MRCI method