The electronic and molecular structure of C6: Complete active space self-consistent-field and multireference configuration interaction

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Abstract
Energies and equilibrium geometries have been calculated for different structures of the C6 molecule, using multiconfiguration self‐consistent‐field (MCSCF) and multireference configuration interaction (MRCI) methods with large basis sets of ANO type. The ground state is linear with a cumulene‐like electronic structure of 3Σ−g symmetry. This result is consistent with recent experimental findings, but disagrees with other recent ab initio calculations using perturbation methods.

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