07132
zero differential overlap (ZDO) approximation
current
2.3.3
10.1351/goldbook.ZT07132
http://dev.goldbook.iupac.org/terms/view/ZT07132
http://iupac.org/goldbook/ZT07132.pdf
An approach to the systematic neglect of the small-in-value electron repulsion integrals which is used in a number of approximate self-consistent field molecular orbital schemes. It means that all the products of atomic orbitals are set to zero and the overlap integral (where is the Kronecker delta). The ZDO approximation greatly simplifies the computation of wavefunctions by eliminating many of two-electron integrals. At the ZDO approximation all three- and four-centered integrals vanish.
2014-02-24