لینک پاورپوینت Basis Set Superposition Error

دانلود پاورپوینت پیرامونBasis Set Superposition Error 12اسلاید   چکیده محتوای فایل: Basis Set Superposition Error What is BSSE?   ØBasis set superposition error is the over estimation of the binding energies in weakly bound complexes, such as van der Waals molecules and hydrogen bound complexes. ØBSSE leads to lowering of the energy of the complex compared to the energies of the monomers. ØThis is due to the fact that in a dimer the basis functions from one molecule compensate for the basis set “incompleteness” on the other molecule and vice versa. ØThis leads to the over compensation of the strength of the bond, and essentially making it twice as large as the experimental value.   How do you correct for BSSE?   ØAdd more and more basis functions until the interaction energy no longer changes. Ø ØCounterpoise (CP) Correction Method lThis method estimates the difference between the monomer ene ...

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