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Comparing Computational Methods By Stretching Diatomic Molecules, Aaron Mitchell
Comparing Computational Methods By Stretching Diatomic Molecules, Aaron Mitchell
Undergraduate Student Research Internships Conference
A comparison of functionals was done by comparing full electron density profiles along the bond axis of H2 and N2. Additionally, based on the success of the (HF)-DFT method, the goal of this project was to compare the mRKS method to (HF)-DFT.