Abstract
A method for constructing effective Hamiltonians using the information contained in the ground state reduced single-electron density matrices for many-electron systems is proposed and applied to trans-polyacetylene oligomers C 2 n H 2 n+2 with n = 4−24. The resulting effective Hamiltonian for π electrons, expanded in the basis set of natural atomic orbitals (NAOs) with nearest neighbor transfer integrals, reproduce accurately the Hartree-Fock ground state density matrices.
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