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CASSCF/MS-CASPT2 test set for the vertical excitation energies and
one-electron properties of 28 medium-sized organic molecules according to
benchmark calculations presented in
[1] M. Schreiber, M.R. Silva-Junior, S.P.A. Sauer and W. Thiel
Benchmarks for electronically excited states: CASPT2, CC2, CCSD, and CC3.
J. Chem. Phys. 128, 134110, (2008) doi:10.1063/1.2889385
[2] M.R. Silva-Junior, M. Schreiber, S.P.A. Sauer and W. Thiel
Benchmarks for electronically excited states: TD-DFT and DFT/MRCI.
J. Chem. Phys. 129, 104103, (2008). doi:10.1063/1.2973541
See [1] for details on the calculations and an extensive survey of the
literature and [2] for current MS-CASPT2 results which have been used to
derive reference data for an excited-state benchmark set.
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