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Showing 1 to 1 of 1 for “"Mathematical Chemistry"”.
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Holomorphic Hartree-Fock Theory: Moving Beyond the Coulson-Fischer Point
… wave functions play a key role across chemistry, including excited states, dissociating bonds, and reaction pathways. Recently, nonorthogonal configuration interaction (NOCI) using a basis of multiple Hartree-Fock (HF) states has been proposed to predict electronic energies in this type …