ISSN:
0020-7608
Keywords:
Computational Chemistry and Molecular Modeling
;
Atomic, Molecular and Optical Physics
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
Based on previous analyses of slowly convergent exchange lattice sums entering the configuration space restricted Hartree-Fock-Roothaan scheme for chain systems, an alternative computational strategy is developed. Within the present formalism, the traditionally used finite Fourier transform of k-dependent LCAO density matrices are by-passed and an advantageous computational organization is obtained.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/qua.560270212
Permalink