Basis set superposition error
id:
basis-set-superposition-error-284-6794012
title:
Basis set superposition error
text:
In quantum chemistry, calculations using finite basis sets are susceptible to basis set superposition error (BSSE). As the atoms of interacting molecules approach one another, their basis functions overlap. Each monomer "borrows" functions from other nearby components, effectively increasing its basis set and improving the calculation of derived properties such as energy. If the total energy is minimised as a function of the system geometry, the short-range energies from the mixed basis sets mus
brand slug:
wiki
category slug:
encyclopedia
description:
original url:
https://en.wikipedia.org/wiki/Basis_set_superposition_error
date created:
date modified:
2023-08-15T09:01:07Z
main entity:
{"identifier":"Q3057462","url":"https://www.wikidata.org/entity/Q3057462"}
image:
fields total:
13
integrity:
13