Molecular Crystals and Liquid Crystals Science and Technology. Section A. Molecular Crystals and Liquid Crystals, Vol.281, 171-177, 1996
Application of the MNDO Method for Fe and Mo Compounds
The MNDO SCF-MO treatment has been parametrized for iron and molybdenum. Calculations are reported for a number of compounds. The results of those calculations are comparable with available experimental data.
Keywords:INTERMEDIATE NEGLECT;ELECTRONIC-STRUCTURE;MOLECULAR-STRUCTURE;NDDO CALCULATIONS;GROUND-STATES;BASIS-SETS;X-RAY;COMPLEXES;NITROGEN;CRYSTAL