Geometries optimized at the IC-MR-ACPF/aug-cc-pCVQZ level. All electrons correlated; valence CAS. Experimental equilibrium geometries : , for the ground state and , for the state (Ref. 12). Experimental ground state geometry : , (Ref. 13) and , (Ref. 14).
Deviation of the total energies (in ) and the excitation energies (in ) obtained with a series of multireference-based correlation methods from the respective full-CI values. Full-CI values and geometries taken from Ref. 5. TZ2P basis set; energies for the first two states: and ; core orbital and core complement deleted from orbital expansion space. See text for definition of complete active space (CAS) and restricted active space (RAS).
-MR-ACPF-2 energies (in ) in comparison with literature. (Geometries as in Table I.)
Nonrelativistic Born-Oppenheimer excitation energies (in ) obtained with -MR-ACPF-2 in comparison with literature. Values in parentheses are corrected for the zero-point energy (ZPE).
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