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Basis set superposition error

In quantum chemistry, calculations using finite basis sets are susceptible to basis set superposition error (BSSE). As the atoms of interacting molecules (or of different parts of the same molecule - intramolecular BSSE) approach one another, their basis functions overlap. Each monomer "borrows" functions from other nearby components, effectively…

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Basis set superposition error

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Avg. degree1.71
Density0.285714
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basis sets using bsse energy set functions error mixed correction calculations atoms different approach one total system compared two methods

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energyinstance ofeffectively increasing its basis set and improving the calculation of derived properties0.80text

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