Limits of Variationality in Full Configuration Interaction for the H2 Model System

Author

Oscar Obed Rodriguez Vargas, The University of Texas Rio Grande Valley

Date of Award

5-2021

Document Type

Thesis

Degree Name

Master of Science (MS)

Department

Chemistry

First Advisor

Dr. Shervin Fatehi

Second Advisor

Dr. Tülay Ateşin

Third Advisor

Dr. Evangelia Kotsikorou

Abstract

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.

Comments

Copyright 2021 Oscar Obed Rodriguez Vargas. All Rights Reserved.

https://go.openathens.net/redirector/utrgv.edu?url=https://www.proquest.com/dissertations-theses/limits-variationality-full-configuration/docview/2572595562/se-2?accountid=7119

Recommended Citation

Rodriguez Vargas, Oscar Obed, "Limits of Variationality in Full Configuration Interaction for the H2 Model System" (2021). Theses and Dissertations. 936.
https://scholarworks.utrgv.edu/etd/936