Preferred Label : semi-empirical quantum mechanical methods;
IUPAC definition : Methods which use parameters derived from experimental data to simplify computations.
The simplification may occur at various levels: simplification of the Hamiltonian
( i e.g. /i , as in the Extended Hückel method), approximate evaluation of certain
molecular integrals (see, for example, zero differential overlap (ZDO) approximation),
simplification of the wavefunction (for example, use of a Pi (π) electron approximation
as in Pariser–Parr–Pople method), i etc /i .;
Origin ID : ST07099;
See also
Methods which use parameters derived from experimental data to simplify computations.
The simplification may occur at various levels: simplification of the Hamiltonian
( i e.g. /i , as in the Extended Hückel method), approximate evaluation of certain
molecular integrals (see, for example, zero differential overlap (ZDO) approximation),
simplification of the wavefunction (for example, use of a Pi (π) electron approximation
as in Pariser–Parr–Pople method), i etc /i .
