The Journal of chemical physics
Chemical reactivity from linear response eigenfunctions and eigenvalues.
Rémi Grincourt, Guillaume Hoffmann, Frédéric Guégan, Vincent Tognetti, Laurent Joubert, Henry Chermette, Alejandro Toro-Labbé, Christophe Morell
Published: 202510.1063/5.0277034
Abstract
The atom-condensed linear response function matrix can be diagonalized, and the associated eigenvectors thus obtained form a complete basis set on which any density deformation can be projected. In this paper, one proposes to interpret these vectors…
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