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physics.chem-ph2024
Understanding Radicals via Orbital Parities
Reza G. Shirazi, Benedikt M. Schoenauer, Peter Schmitteckert +2
We introduce analysis of orbital parities as a concept and a tool for understanding radicals. Based on fundamental reduced one- and two-electron density matrices, our approach allo…
physics.chem-ph2024
Efficient Random Phase Approximation for Diradicals
Reza G. Shirazi, Vladimir V. Rybkin, Michael Marthaler +1
We apply the analytically solvable model of two electrons in two orbitals to diradical molecules, characterized by two unpaired electrons. The effect of the doubly occupied and emp…