Theses and Dissertations

Date of Award


Document Type


Degree Name

Master of Science (MS)



First Advisor

Dr. Shervin Fatehi

Second Advisor

Dr. Tülay Ateşin

Third Advisor

Dr. Evangelia Kotsikorou


We proposed a framework for exploring the limits of variationality in full configuration interaction (FCI) calculation of molecular electronic structure. We performed FCI calculations on the minimal basis (STO-3G) H2 model for the energy, gradient, and derivative coupling. These calculations were validated by finite difference. These quantities were recalculated with controlled injection of error in the FCI coefficient. The gradient was observed to be highly sensitive to error, while the energy and derivative coupling were robust to errors in the coefficients of nearly 10%. This study lays the groundwork for calculation of other derived quantities, such as the Hessian, adiabatic correction, and spin-orbit couplings.


Copyright 2021 Oscar Obed Rodriguez Vargas. All Rights Reserved.

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