Browsing Chemistry & Biochemistry by Subject "CONSISTENT BASIS-SETS; QUANTUM-CHEMISTRY; WAVE-FUNCTIONS; PANCAKE; ATOMS; DIMER; SHELL"
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Spin splittings from first-order symmetry-adapted perturbation theory without single-exchange approximation
(2020-05-20)
The recently proposed spin-flip symmetry-adapted perturbation theory (SF-SAPT) first-order exchange energy [Patkowski et al., J. Chem. Phys. 148, 164110 (2018)] enables the standard open-shell SAPT approach to treat arbitrary ...