NDLTD Global ETD Search
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  • About
  • The Global ETD Search service is a free service for researchers to find electronic theses and dissertations. This service is provided by the Networked Digital Library of Theses and Dissertations.
    Our metadata is collected from universities around the world. If you manage a university/consortium/country archive and want to be added, details can be found on the NDLTD website.

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Combining Semiempirical QM Methods with Atom Dipole Interaction Model for Accurate and Efficient Polarizability Calculations

Ryan Scott Young (14221652) 03 February 2023 (has links)
<p>Utilizing a genetic algorithm training of the atom dipole interaction model was performed to arrive at C,H, N, & O atomic polarizabilities that constitute a correction to semiempirical molecular polarizability calculations increasing the accuracy of these calculations to near parity with DFT at a fraction of the computational load.</p>
Computational chemistry
polarizability effects
Semiempirical Model
Density Function Theory
Genetic Algorithm
charge Dependence
correction factor
atom dipole interaction model

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