Carravetta V, Couto R C, Ågren H
Institute of Physical Chemical Processes-CNR, via Moruzzi 1, 56124 Pisa, Italy.
Department of Theoretical Chemistry and Biology, School of Chemistry, Biotechnology and Health, Royal Institute of Technology, SE-106 91 Stockholm, Sweden.
J Phys Condens Matter. 2022 Jul 12;34(36). doi: 10.1088/1361-648X/ac7d2a.
In this paper we put forward some historical notes on the development of computational chemistry toward applications of x-ray spectroscopies. We highlight some of the important contributions by Enrico Clementi as method and program developer and as a supporter of this branch of computational research. We bring up a modern example based on the very recent experimental development of x-ray absorption of cationic molecules. As we show this spectroscopy poses new challenges for electronic structure theory and the electron correlation problem.
