Lanczos-based equation-of-motion coupled-cluster singles-and-doubles approach to the total photoionization cross section of valence excited states

Bruno Nunes Cabral Tenorio, Marco Antonio Chaer Nascimento, Alexandre Braga Rocha, Sonia Coriani*

*Corresponding author for this work

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Abstract

Excitation energies and oscillator strengths of the first two electronically excited states of helium, water, sulfur dioxide, molecular nitrogen, and carbon monoxide were obtained from an asymmetric-Lanczos-based formulation of the equation-of-motion coupled cluster singles and doubles approach. The total photoionization cross sections were generated by two different methodologies: an analytic continuation procedure based on the Padé approximants and the Stieltjes imaging technique. The results are compared with theoretical photoionization cross sections from algebraic diagrammatic construction [ADC(2)] and ADC(2)-x calculations [M. Ruberti et al., J. Chem. Phys. 140, 184107 (2014)] and with available experimental data.
Original languageEnglish
Article number184106
JournalJournal of Chemical Physics
Volume151
Issue number18
Number of pages15
ISSN0021-9606
DOIs
Publication statusPublished - 2019

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