An application of second-order n-electron valence state perturbation theory to the calculation of excited states |
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Authors: | Celestino Angeli Stefano Borini Renzo Cimiraglia |
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Institution: | (1) Dipartimento di Chimica, Università di Ferrara, Via Borsari 46, 44100 Ferrara, Italy |
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Abstract: | n–electron valence state perturbation theory (NEVPT) is a form of multireference perturbation theory where all the zero-order wave functions are of multireference nature, being generated as eigenfunctions of a two–electron model Hamiltonian. The absence of intruder states makes NEVPT an interesting choice for the calculation of electronically excited states. Test calculations have been performed on several valence and Rydberg transitions for the formaldehyde and acetone molecules; the results are in good accordance with the best calculations and with the existing experimental data.Contribution to the Jacopo Tomasi Honorary Issue |
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Keywords: | Multireference configuration interaction Perturbation configuration interaction n-electron valence state perturbation theory Excited states |
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