Basis Set Superposition Error

Views Updated: Dec 15, 2025

Abbreviation

BSSE

Pronunciation

/ˈbeɪsɪs sɛt ˌsuːpərˈpəzɪʃən ˈɛrər/

For dissociation energy, zero point vibration energy ( ZPVE ) is calculated and basis set superposition error ( BSSE ) is corrected by counterpoise method.
To improve accuracy, the zero point vibration energy was corrected in all energy calculations and the basis set superposition error was corrected in the calculation of dissociation energy.
In addition, the basis set problems with the calculation of intermolecular interactions are discussed, including basis set superposition error and the argument about counterpoise procedure and basis set saturation.
The intermolecular interaction energy is calculated with MP2 electron correlation correction, basis set superposition error ( BSSE ) correction and zero point energy ( ZPE ) correction.
In all calculations we use the 6-31G ( d, p ) basis set. Basis set superposition error ( BSSE ) is corrected and the upper and lower limits of BSSE are determined for the water-water hydrogen bond energy.

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