Electronic Structure Tool for Energy Estimation of Molecules (ESTEEM) is a MATLAB tool for calculating molecular orbitals and energies for small systems using either restricted Hartree-Fock (RHF) or restricted Kohn-Sham density functional theory (RKS-DFT). This work is the result of an in-class project for CHEM565: Computations in Chemistry at the University of Washington.
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Electronic Structure Tool for Energy Estimation of Molecules
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