Summary
We present here a simple algorithm for the construction of theN-electron Hamiltonian matrix using bi-electronic integrals. The procedure establishes a straightforward relation between reduced Hamiltonian matrices, quantum mechanical operators and the full configuration interaction (FCI) matrix. A way to obtain theN-electron Hamiltonian matrix in diagonal blocks according to their spin symmetry is pointed out.
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Torre, A., Laín, L. & Millan, J. A formal construction of theN-electron Hamiltonian matrix and its blocks factorization. Nuov Cim B 106, 1079–1084 (1991). https://doi.org/10.1007/BF02728353
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DOI: https://doi.org/10.1007/BF02728353