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65:. CNDO/1 and CNDO/2 were developed from this method by explicitly including the electron-electron repulsion terms, but neglecting many of them, approximating some of them and fitting others to experimental data from
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that CNDO uses to model atoms and their locations. These equations are solved iteratively to the point where the results do not vary significantly between two iterations. CNDO does not involve knowledge about
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Mudar A. Abdulsattar, āSize effects of semiempirical large unit cell method in comparison with nanoclusters properties of diamond-structured covalent semiconductorsā, Physica E 41, 1679 (2009).
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and open shell molecules, which are radicals with unpaired electrons. It is also used in solid state and nanostructures calculations.
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CNDO/2 is the main version of CNDO. The method was first introduced by
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Density
Functional Modelling of Point Defects in Semiconductors
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One of the first semi empirical methods in quantum chemistry
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186:J. A. Pople, D. P. Santry and G. A. Segal,
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90:but instead uses knowledge about quantum
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175:Approximate Molecular Orbital Theory
134:lowest unoccupied molecular orbital
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130:highest occupied molecular orbital
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256:Molecular Modeling for Educators
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199:J. A. Pople and G. A. Segal,
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