NDDO/MC: A New Semiempirical SCF MO Method for Transition Metal Complexes
International Journal of Quantum Chemistry
, E-ISSN: 1097-461X
||POTENTIAL-ENERGY SURFACES; ELECTRONIC STATES; POSITIVE-IONS; MOLECULES; ORGANOMETALLICS; APPROXIMATIONS; ABINITIO; CNDO-S2; SYSTEMS; 1ST-ROW
Filatov Michael J.
Zilberberg Igor L.
Zhidomirov George M.
A new semiempirical SCFMO procedure available for prediction of the transition-metal complexes' binding energy and molecular geometry is developed. The features of the method are (i) an explicit account of the orthogonality of the basis set; (ii) use of a new formula for the resonance integral; and (iii) an effective account of the Coulomb correlation of electrons in the calculation of the two-electron integrals based on approach of a model Coulomb hole function. The parameterization for H, C, N, O, Co, and Ni atoms is presented. The results of NDDO/MC (NDDO for Metal Compounds) calculations of molecular geometries and binding energies for a number of organic compounds and more than 30 cobalt and nickel complexes are compared with the available experimental and ab initio data. The average absolute errors for the binding energies of organic molecules and metal complexes are 8.8 and 5.0 kcal/mol, respectively.