Comparative Quantum Chemical Study Using HF and DFT Methods in Conjunction with Different Sizes of Basis Sets

Al-Sarray, Ali J. A.; Abed, Fatima A.; Adam, Omer El-Amin Ahmed

doi:10.37652/juaps.2024.147024.1202

	Comparative Quantum Chemical Study Using HF and DFT Methods in Conjunction with Different Sizes of Basis Sets
Journal of University of Anbar for Pure Science
Volume 18, Issue 2, December 2024, Pages 96-102 PDF (712.37 K)
Document Type: Research Paper
DOI: 10.37652/juaps.2024.147024.1202
Authors
Ali J. A. Al-Sarray^* ¹; Fatima A. Abed¹; Omer El-Amin Ahmed Adam²
¹Polymer Research Unit, College of Science, Mustansiriyah University, Baghdad, Iraq
²Chemistry Department, Faculty of Science and Arts in Baljurashi, Al-Baha University, Al-Baha, Saudi Arabia
Abstract
In this work, a quantum chemical study was conducted for a Schiff base derivative that had been synthesized recently by utilizing the B3LYP of Density Functional Theory and Hartree-Fock methods in conjunction with different sizes of basis sets, including 3-21g, 3-21+g, 3-21+g, 3-21+g, and 6-31+g(d,p). The objective of this study is to test the computational efficiency and reliability of different procedures for optimizing and energetically studying Schiff base derivatives. Different optimization parameters are studied such as the maximum force and displacement as well as their RMS values for all steps of optimizations. In addition, frontier molecular orbital study is conducted according to all the basis sets in order to figure out the gap energy and other electronic parameters for the most stable conformation of the studied Schiff base molecule. Using basis sets of a large size can make a huge difference as the case of 6-31+g(d,p), whereas no difference can be noticed between 3-21+g and 3-21+g, specifically with Hartree-Fock method.
Keywords
DFT; Hartree-Fock; Energy gab; Basis sets

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