2 papers
physics.chem-ph2025
Spin-Generator Coordinate Method for Electronic Structure
Amir Ayati, Hugh G. A. Burton, Patrick Bultinck +1
We present a new application of the Generator Coordinate Method (GCM) as an electronic structure method for strong electron correlation in molecular systems. We identify spin fluct…
physics.chem-ph2024
Singlet Geminal Wavefunctions
Paul A. Johnson, Jean-David Moisset, Marianne Gratton +8
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 t…