Primary and secondary basis set superposition error at the SCF and MP2 levels. H3N‐‐Li+ and H2O‐‐Li+
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چکیده
منابع مشابه
Ab initio study of the second virial coefficient protein — protein on the basis of intermolecular potential energy surface
Intermolecular potential energy surface (IPS) for protein — protein has been examined using RHF, DFT-B3LYPand MP2 levels of theory with 6-31G, 6-31G* basis sets. A number of basis sets were used in order to evaluatethe basis set effects, at all three levels of theory, basis sets has significant effects on the calculated potentialenergy curves (including position, depth and width of the potentia...
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The second order perturbation theory based on the locally projected molecular orbitals is developed. A few test calculations with cc-pVDZ and aug-cc-pVDZ basis sets are carried out for the dimers, (H2O)2 and (HF)2. The charge transfer terms remove the de ciency of the locally projected self-consistent eld method for molecular interaction (LP SCF MO MI), and the potential energy curves calculat...
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