Construct · 1 fields · 1 citations

basis set superposition error: a standalone construct

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basis setsuperposition error1 CONSTRUCTBasis set superpositionBOYS · COMPUTATIONAL CHEMISTRY

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Computational chemistry

artificial stabilization of a molecular complex when each fragment borrows the other's basis functions, corrected by recomputing fragments in the full basis.

In computational chemistry, basis set superposition error refers to artificial stabilization of a molecular complex when each fragment borrows the other's basis functions, corrected by recomputing fragments in the full basis. This meaning comes from Boys (1970) in Molecular Physics.[1]

Unit
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Nearby constructs

basis3 fields · 5 citationsjingle · one word, three constructscomplex4 fields · 4 citationsjingle · one word, four constructserror4 fields · 8 citationsjingle · one word, four constructs

References

  1. Boys, S. F., & Bernardi, F. (1970). The calculation of small molecular interactions by the differences of separate total energies. Some procedures with reduced errors. Molecular Physics, 19(4), 553-566. https://doi.org/10.1080/00268977000101561

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