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Communication: Unambiguous comparison of many-electron wavefunctions through their overlaps
journal contribution
posted on 2018-03-08, 12:51 authored by Felix PlasserFelix 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 PhysicsVolume
145Issue
2Citation
PLASSER, F. and GONZALEZ, L., 2016. Communication: Unambiguous comparison of many-electron wavefunctions through their overlaps. Journal of Chemical Physics, 145: 021103.Publisher
AIPVersion
- 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
2016-06-29Publication date
2016Notes
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
0021-9606Publisher version
Language
- en