Journal
JOURNAL OF CHEMICAL PHYSICS
Volume 152, Issue 2, Pages -Publisher
AMER INST PHYSICS
DOI: 10.1063/1.5137794
Keywords
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Funding
- Research Unit Intermolecular and Interatomic Coulombic Decay [FOR 1789]
- Heidelberg Graduate School Mathematical and Computational Methods for the Sciences - German Research Foundation [GSC 220]
- H2020-MSCA-ITN-2017 training network COSINECOmputational Spectroscopy In Natural sciences and Engineering
- Russian Foundation for Basic Research [19-33-90213, 19-03-00947]
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The third-order algebraic-diagrammatic construction method for studies of electron detachment processes within the electron propagator framework [IP-ADC(3)] was extended to treat the properties of molecular states with a detached electron using the intermediate state representation (ISR) formalism. The second-order ISR(2) equations for the one-particle (transition) density matrix have been derived and implemented as an extension of the IP-(U)ADC(3) method available in the Q-CHEM program. As a first systematic test of the present IP-(U)ADC(3)/ISR(2) method, the dipole moments of various electronic states of closed- and open-shell molecules have been computed and compared to full configuration interaction (FCI) results. The present study employing FCI benchmarks also provides the first rigorous estimates for the accuracy of electron detachment energies obtained using the IP-ADC(3) method.
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