@article{1617967,
abstract = {A method for non-relativistic self-consistent field (SCF) electronic structure calculations for polyatomic molecules is described, which retains the linear combination of atomic orbitals ansatz for molecular orbitals (MO-LCAO), but replaces the usual algebraic expansion of atom-centred radial parts in terms of basis functions (usually some kind of Gauss-type functions) by a numerical representation on a set of radial grid points around each centre. The radial parts are optimized, according to the variation principle, until self-consistency is achieved. Even though Fourier integral transform techniques are used the method works completely in ordinary space. Intermediate quantities defined in momentum space are evaluated in closed form.},
author = {Andrae, Dirk},
issn = {1362-3028},
journal = {MOLECULAR PHYSICS},
number = {4},
pages = {327--334},
publisher = {TAYLOR & FRANCIS LTD},
title = {{Numerical self-consistent field method for polyatomic molecules}},
doi = {10.1080/00268970010012608},
volume = {99},
year = {2001},
}