Implementation of pople basis sets in FIESTA(*) : (the Filipino initiative on electronic structure theory and applications)

• Main Authors: Lambengco, Gillano G., Tanhueco, Bea Katrina P.
• Format: text
• Language: English
• Published: Animo Repository 2014
• Subjects: Electronic structure; Biochemistry
• Online Access: https://animorepository.dlsu.edu.ph/etd_bachelors/5459
• Institution: De La Salle University

The incorporation of Pople basis sets serves as an extension of FIESTA (Filipino Initiative on Electronic Structure Theory and Applications), a computational chemistry software being developed in the Philippines which uses minimal basis sets (STO-1G, STO-2G, STO-3G). The software carries out Hartree-Fock calculations of two-electron diatomic molecules using well known quantum mechanical theories however, unlike its predecessor, the program is capable of calculations for orbitals with higher angular momentum due to the more complex basis sets used. As such, the program is able to calculate for overlap matrix and kinetic energy matrix of LiH system using STO-3G minimal basis set and 3-21-G Pople basis sets. Similar to the precious version of FIESTA, the program was written in both C and FORTRAN programming languages.