Abstract

AbstractThe generator coordinate method was implemented in the unrestricted Hartree‐Fock formalism. Weight functions were built from Gaussian generator functions for 1s, 2s, and 2p orbitals of carbon and oxygen atoms. These weight functions show a similar behavior to those found in the generator coordinate restricted Hartree‐Fock method, i.e., they are smooth, continuous, and tend to zero in the limits of integration. Moreover, the weight functions obtained are different for spin‐up and spin‐down electrons what is a result from spin polarization. © 2011 Wiley Periodicals, Inc. Int J Quantum Chem, 2012

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