Abstract
The exterior algebra formalism is presented, then used to obtain, in a very simple way, Brillouin's theorem, and to derive the general algebraic equations of the various variational spaces explored by RHF, ROHF, UHF, CASSCF, UCASSCF, CI methods. When a given basis set of one-electron orbitals (not necessarily orthogonal) is fixed, these equations lead to analytical equations for the CI coefficients only. The important algebraic concepts (i.e. concepts that do not refer to any particular basis set) of internal space, length and factorization of a multi-configuration are also introduced.
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Cassam-Chenaï, P. Variational spaces of electronic calculations in quantum chemistry. J Math Chem 15, 303–321 (1994). https://doi.org/10.1007/BF01277567
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DOI: https://doi.org/10.1007/BF01277567