The developments of the open-source OpenMolcas chemistry software environment since
spring 2020 are described, with a focus on novel functionalities accessible in the stable …

Kohn-Sham density functional theory with the available exchange–correlation functionals is
less accurate for strongly correlated systems, which require a multiconfigurational …

The photoinduced ring-opening reaction of 1, 3-cyclohexadiene to produce 1, 3, 5-
hexatriene is a classic electrocyclic reaction and is also a prototype for many reactions of …

The photochemically induced ring-opening isomerization reaction of 1, 3-cyclohexadiene to
1, 3, 5-hexatriene is a textbook example of a pericyclic reaction and has been amply …

Transition states for Diels–Alder reactions are strongly correlated, as evidenced by high-to-
very-high M diagnostics, and therefore they require treatment by multireference methods …

Pierre-François Loos opened the discussion of the paper by Katarzyna Pernal: At the very
end of your paper, you say “One should note, however, that there are several outliers for …

In the wide spectrum of excited state quantum chemistry methods, there is no direct
analogue to Hartree-Fock theory. This dissertation presents the theory and initial …