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Quantum Chemistry > BSSE
The following information is about BSSE.
BSSE Defined
Basis-set superposition error. An insidious artifact traceable to the fact that one can seldom afford to use a really big basis set. It causes an extra decrease in energy (i.e. more negative energy, greater stability) when two systems (atoms or molecules) are brought together. The energy of one fragment is lowered because its orbitals can use the basis functions on the other fragment, even if the actual electrons and nuclei on the other fragment are not included in the calculation. With a complete basis set, there is no BSSE because the other fragment's basis functions are superfluous. BSSE is usually ignored in thermochemical calculations, except for studies of weak, non-bonded interactions. See "counterpoise."
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Off-site BSSE Links, User Submitted
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- Foundation Starts Health Policy News Service - NYTimes.com
- IBM Reshapes Its Sales Meetings - BusinessWeek
Mon Nov 10
- 23BENCHeng.pdf (application/p df Object): 2006/7 production costs and margins for Welsh organic milk, beef and lamb
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