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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…
physics.chem-ph2020★ 1 cited
Theoretical Study of the Anisotropy Spectra of the Valine Zwitterion and Glyceraldehyde
Jie Su, Bingbing Suo, Patrick Cassam-Chenaï
The electronic absorption (EA), circular dichroism (ECD), and anisotropy spectra of the L-valine zwitterion and D-glyceraldehyde are calculated by time-dependent density functional…