Preferred Label : zero differential overlap (ZDO) approximation;
IUPAC acronym : ZDO;
IUPAC definition : 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 χ µ χ ν are set to zero and the
overlap integral S µ ν δ µ ν (where δ µ ν 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.;
Origin ID : ZT07132;
See also
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 χ µ χ ν are set to zero and the
overlap integral S µ ν δ µ ν (where δ µ ν 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.
