Date of Award
Doctor of Philosophy
Mark S. Gordon
A challenging area of computational chemistry is the treatment of chemical systems that exhibit multi-configurational behavior. This thesis focuses on a multi-configurational self-consistent field treatment of Si(100) surface clusters, the development of a multi-reference second-order perturbation theory involving the Occupation Restricted Active Space wavefunction, and the diffusion of gallium adatom and dimer on the Si(100)-2x1 reconstructed surface. Whether Kohn-Sham orbitals can be used to understand electronic spectra is assessed. The Fragment Molecular Orbital method is also applied to assess its suitability for understanding the electronic structure of mesoporous silica nanoparticles.
Roskop, Luke, "Correlation dreams on a multi-configurational budget" (2011). Graduate Theses and Dissertations. 12073.