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BSSE: BassiSet Superposition Error (Read 2267 times)
Gerrit-Jan Linker
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BSSE: BassiSet Superposition Error
16.09.10 at 19:23:44
BSSE: Bassiset Superposition Error
The basisset superposition error arises when the bonding energy is calculated by considering the energy of the whole system and the sum of the energy of the fragments. In the whole system a larger basisset can be used by the invidivual fragments which is not possible in the fragments on their own.
If AB is the whole then the electrons in A can use the orbitals on B and vise versa. When A or B is considered in isolation there are no basisfunctions where the other fragment was anymore. Hence the basisset is smaller.
To fix this problem the counterpoise method can be used where the basisfunctions of the removed fragment are still used but in which the atoms are removed.
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« Last Edit: 30.11.10 at 22:04:45 by Gerrit-Jan Linker »  

Gerrit-Jan Linker
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