Molecular Vertical Excitation Energies Studied with First-Order RASSCF (RAS[1,1]): Balancing Covalent and Ionic Excited States
Author:
Affiliation:
1. Department of Chemistry, Molecular Sciences Research Hub, Imperial College London, White City Campus, 80 Wood Lane, London W12 0BZ, United Kingdom
Funder
Gaussian Inc
Publisher
American Chemical Society (ACS)
Subject
Physical and Theoretical Chemistry
Link
http://pubs.acs.org/doi/pdf/10.1021/acs.jpca.9b03715
Reference52 articles.
1. Theoretical Chemistry for Electronic Excited States
2. Quantum Theory of Many-Particle Systems. III. Extension of the Hartree-Fock Scheme to Include Degenerate Systems and Correlation Effects
3. The effect of dynamical correlation on the valence wavefunction of molecules: Dressed complete active space self-consistent field calculations
4. The effect of electronic correlation on molecular wavefunctions
5. A complete active space SCF method (CASSCF) using a density matrix formulated super-CI approach
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