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Please use this identifier to cite or link to this item: https://dspace.lboro.ac.uk/2134/32145

Title: Communication: Unambiguous comparison of many-electron wavefunctions through their overlaps
Authors: Plasser, Felix
Gonzalez, Leticia
Issue Date: 2016
Publisher: AIP
Citation: PLASSER, F. and GONZALEZ, L., 2016. Communication: Unambiguous comparison of many-electron wavefunctions through their overlaps. Journal of Chemical Physics, 145: 021103.
Abstract: © 2016 Author(s). A simple and powerful method for comparing many-electron wavefunctions constructed at different levels of theory is presented. By using wavefunction overlaps, it is possible to analyze the effects of varying wavefunction models, molecular orbitals, and one-electron basis sets. The computation of wavefunction overlaps eliminates the inherent ambiguity connected to more rudimentary wavefunction analysis protocols, such as visualization of orbitals or comparing selected physical observables. Instead, wavefunction overlaps allow processing the many-electron wavefunctions in their full inherent complexity. The presented method is particularly effective for excited state calculations as it allows for automatic monitoring of changes in the ordering of the excited states. A numerical demonstration based on multireference computations of two test systems, the selenoacrolein molecule and an iridium complex, is presented.
Description: Reproduced from PLASSER, F. and GONZALEZ, L., 2016. Communication: Unambiguous comparison of many-electron wavefunctions through their overlaps. Journal of Chemical Physics, 145: 021103, with the permission of AIP Publishing.
Sponsor: This paper is based on work supported by the VSC Research Center funded by the Austrian Federal Ministry of Science, Research, and Economy (bmwfw).
Version: Published
DOI: 10.1063/1.4958462
URI: https://dspace.lboro.ac.uk/2134/32145
Publisher Link: https://doi.org/10.1063/1.4958462
ISSN: 0021-9606
Appears in Collections:Published Articles (Chemistry)

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