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Communication: Unambiguous comparison of many-electron wavefunctions through their overlaps

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journal contribution
posted on 08.03.2018, 12:51 by Felix Plasser, Leticia Gonzalez
© 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.

Funding

This paper is based on work supported by the VSC Research Center funded by the Austrian Federal Ministry of Science, Research, and Economy (bmwfw).

History

School

  • Science

Department

  • Chemistry

Published in

Journal of Chemical Physics

Volume

145

Issue

2

Citation

PLASSER, F. and GONZALEZ, L., 2016. Communication: Unambiguous comparison of many-electron wavefunctions through their overlaps. Journal of Chemical Physics, 145: 021103.

Publisher

AIP

Version

VoR (Version of Record)

Publisher statement

This work is made available according to the conditions of the Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International (CC BY-NC-ND 4.0) licence. Full details of this licence are available at: https://creativecommons.org/licenses/by-nc-nd/4.0/

Acceptance date

29/06/2016

Publication date

2016

Notes

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.

ISSN

0021-9606

Language

en

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