Delta SCF Dyson orbitals and pole strengths from natural ionization orbitals

Harb, H; Hratchian, HP

Hratchian, HP (corresponding author), Univ Calif Merced, Dept Chem & Chem Biol, Merced, CA 95343 USA.

JOURNAL OF CHEMICAL PHYSICS, 2021; 154 (8):

Abstract

The calculation of photoionization cross sections can play a key role in spectral assignments using modeling and simulation. In this work, we provide ......

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