Date of Award
Spring 5-2026
Document Type
Honors Thesis
Department/Major
Chemistry
First Advisor
George Schoendorff
Second Advisor
Jerry Boatz
Keywords
Basis set development, segmented contractions, correlation consistent basis sets, alkali metals, alkaline earth metals
Abstract
In the present work, segmented correlation consistent basis sets for the s-block were developed, which can be used to perform quantum calculations exponentially faster compared to the existing general contraction while retaining comparable accuracy. For example, computing the energy of a cesium atom using the largest basis set developed (quadruple-zeta, QZ) can see an 86 times faster calculation of the Fock matrix per iteration going from the general to the segmented contraction. In addition, the first ionization energies obtained for developed basis sets were on average found to be within 2 kcal/mol of the results obtained with the existing generally-contracted basis sets. For most QZ basis sets, our segmented basis sets even yielded first ionization energies closer to the experimental results than can be obtained with the general contraction. We expect that these segmented basis sets will drastically reduce the amount of time and resources used in performing quantum chemical calculations. These basis sets are still in development, with contractions for the heaviest elements yet to be complete.
Recommended Citation
Ung, Alexis, "Segmented Correlation Consistent Basis Sets for the s-block" (2026). Honors Thesis. 419.
https://red.library.usd.edu/honors-thesis/419