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SINDO1. A semiempirical SCF MO method for molecular binding energy and geometry I. Approximations and parametrization

Abstract

The development of a new semiempirical SCF MO method (SINDO1) at the INDO level of approximation is described. The method takes an explicit account of the orthogonality of the basis set in the calculation of core-Hamiltonian elements, approximates the effect of the explicitly ignored inner shell electrons through a pseudopotential, allows for a distinction betweenpσ andpπ orbitals on an atom in the calculation of electron-nuclear attraction and employs an improved treatment of the non-diagonal core elements over the prescription used earlier in the SINDO method. A brief comparison of SINDO1 with the MINDO/3 and MNDO procedures is presented.

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    The superior XY bond lengths of MINDO/3 seem fortuitous, considering that few fluorine, no boron or beryllium compounds could be included. Without compounds containing F, B, Be SINDO1 has the same average error as MINDO/3.

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Nanda, D.N., Jug, K. SINDO1. A semiempirical SCF MO method for molecular binding energy and geometry I. Approximations and parametrization. Theoret. Chim. Acta 57, 95–106 (1980). https://doi.org/10.1007/BF00574898

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Key Words

  • A semiempirical SCF MO method∼SINDO1