R2022: A DFT/MRCI Ansatz with Improved Performance for Double Excitations
Author:
Affiliation:
1. Institute of Theoretical and Computational Chemistry, Heinrich-Heine-University Düsseldorf, 40225 Düsseldorf, Germany
Funder
Deutsche Forschungsgemeinschaft
Publisher
American Chemical Society (ACS)
Subject
Physical and Theoretical Chemistry
Link
https://pubs.acs.org/doi/pdf/10.1021/acs.jpca.2c07951
Reference85 articles.
1. A combination of Kohn–Sham density functional theory and multi-reference configuration interaction methods
2. Redesign of the DFT/MRCI Hamiltonian
3. The DFT/MRCI method
4. DFT/MRCI Hamiltonian for odd and even numbers of electrons
5. On the performance of DFT/MRCI Hamiltonians for electronic excitations in transition metal complexes: The role of the damping function
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