An N5-scaling excited-state-specific perturbation theory.
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DOI: 10.1021/acs.jctc.0c00308
Abstract: We show that by working in a basis similar to that of the natural transition orbitals and using a modified zeroth order Hamiltonian, the cost of a recently-introduced perturbative correction to excited state mean field… read more here.
Keywords: state specific; excited state; order; theory ... See more keywords