<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>
| Identifer | oai:union.ndltd.org:purdue.edu/oai:figshare.com:article/21676835 |
| Date | 03 February 2023 |
| Creators | Ryan Scott Young (14221652) |
| Source Sets | Purdue University |
| Detected Language | English |
| Type | Text, Thesis |
| Rights | CC BY 4.0 |
| Relation | https://figshare.com/articles/thesis/Combining_Semiempirical_QM_Methods_with_Atom_Dipole_Interaction_Model_for_Accurate_and_Efficient_Polarizability_Calculations/21676835 |
Page generated in 0.0018 seconds