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We propose a computational strategy within the full quantum embedded cluster methodology for modeling reactivity in extended systems. This method takes advantages of the embedded cluster methodology for treating interactions in the active region accurately while allowing interactions with the remaining crystal framework to be treated fully quantum mechanically by using the ab initio tight-binding...
The structures and the potential energy surface of the system faujasitic zeolite/water have been investigated by Hartree-Fock, second-order Moller-Plesset (MP2) and by the density functional theory (DFT) calculations, using five basis sets 6-31G(d), 6-31G(d,p), 6-311G(d), 6-311G(d,p) and 6-311 + G(d,p). The DFT calculations employ the Becke-3-Lee-Yang-Parr (B3LYP) and Becke-Lee-Yang-Parr (BLYP) density...
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