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The CNDO approximation in the Green's function method for VIP calculation

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Abstract

By introducing a CNDO adapted approximation into an appropriate irreducible interaction part a simple formula for calculation of vertical ionization potentials (VIP's) is derived. The method is applied to the molecules F2, HF, C2F4, CH2F2, BF3, CH3F, CF4.

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Liegener, C.M., Scherz, U. The CNDO approximation in the Green's function method for VIP calculation. Theoret. Chim. Acta 52, 103–111 (1979). https://doi.org/10.1007/BF00634786

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  • DOI: https://doi.org/10.1007/BF00634786

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