Semiempirical configuration interaction calculations with eight different Hamiltonians are reported for a recently proposed benchmark set of 28 medium-sized organic molecules
2010
Benchmark of Electronically Excited States for Semiempirical Methods: MNDO, AM1, PM3, OM1, OM2, OM3, INDO/S, and INDO/S2
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Scholarcy highlights
- Semiempirical configuration interaction calculations with eight different Hamiltonians are reported for a recently proposed benchmark set of 28 medium-sized organic molecules
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- As compared to the best theoretical reference data from the ab initio benchmark, all currently applied semiempirical methods tend to underestimate the vertical excitation energies, but the errors are much larger in the case of the standard methods
- INDO/S performs similar to OM2 for the vertical excitation energies of singlet states, but deteriorates considerably for triplet states
- The ab initio reference data for oscillator strengths and excited-state dipole moments are again best reproduced by the orthogonalization-corrected approaches, which emerge as the most favorable semiempirical methods overall for treating valence excited states of large organic chromophores
- Journal of Chemical Theory and Computation2011,7 , 3675-3685
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