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Showing 1 to 1 of 1 for “"benzene, titanium dihydride"”.
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Quantum Monte Carlo Study of Hydrogen Adsorption on Carbon and Transition Metal Systems
… class of problem. A QMC study of hydrogen on benzene, which has already been published, tests the Slater-Jastrow (SJ) trial function against a more highly correlated Geminal trial function. The Slater-Jastrow form used here is shown to perform equivalently in measuring the small energy …