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physics.chem-ph2026
SOPPA with the Complete Third-Order A Matrix: Singlet Excitation Energies
Lina Krarup Knudsen, Annika Weisberg Eenholt, Simone Leigh Engell Robinson +5
We present the derivation and implementation of the complete third-order correction of the A matrix in the Møller-Plesset polarization propagator approximation. A new contribution…
physics.chem-ph2026
Hydration Free Energies from Local Electronic Structures
Kasper F. Schaltz, Jonas Greiner, Janus J. Eriksen
Free energies of solvation are crucial to our understanding of chemical reactions, particularly when these take place in water. However, computing changes in free energies associat…