Abstract
The NDDO method has been extended to include elements withd-orbitals. A parametrization for the first-row transition metals is given, which has been worked out to describe structural properties of transition metal complexes. Applications of the method to the Jahn-Teller distortions of tetrachloro complexes are presented. The NDDO results are compared with those from CNDO and INDO calculations. It turns out that the NDDO method seems to be the most sensitive among the ZDO procedures.
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Nieke, C., Reinhold, J. Application of the NDDO method to transition metal compounds. Theoret. Chim. Acta 65, 99–108 (1984). https://doi.org/10.1007/BF01064206
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DOI: https://doi.org/10.1007/BF01064206