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

<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>

  1. 10.25394/pgs.21676835.v1
Identiferoai:union.ndltd.org:purdue.edu/oai:figshare.com:article/21676835
Date03 February 2023
CreatorsRyan Scott Young (14221652)
Source SetsPurdue University
Detected LanguageEnglish
TypeText, Thesis
RightsCC BY 4.0
Relationhttps://figshare.com/articles/thesis/Combining_Semiempirical_QM_Methods_with_Atom_Dipole_Interaction_Model_for_Accurate_and_Efficient_Polarizability_Calculations/21676835

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