Singlet Geminal Wavefunctions
Chemical Physics
2024-10-03 v1
Abstract
Wavefunction forms based on products of electron pairs are usually constructed as closed-shell singlets, which is insufficient when the molecular state has a nonzero spin or when the chemistry is determined by - or electrons. A set of two-electron forms are considered as explicit couplings of second-quantized operators to open-shell singlets. Geminal wavefunctions are constructed and their structure is elaborated. Numerical results for small model systems clearly demonstrate improvement over closed-shell singlet pairs.
Keywords
Cite
@article{arxiv.2410.01761,
title = {Singlet Geminal Wavefunctions},
author = {Paul A. Johnson and Jean-David Moisset and Marianne Gratton and Émile Baril and Marc-Antoine Plourde and Mathis Lefebvre and Marianne Kerleaux and Paul W. Ayers and Patrick Cassam-Chenaï and Stijn De Baerdemacker and Dimitri Van Neck},
journal= {arXiv preprint arXiv:2410.01761},
year = {2024}
}