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

Date of Publication

2014

Document Type

Bachelor's Thesis

Degree Name

Bachelor of Science in Biochemistry

Subject Categories

Biochemistry

College

College of Science

Department/Unit

Chemistry

Thesis Adviser

Rafael Espiritu

Defense Panel Chair

Marissa G. Noel

Defense Panel Member

Drexel H. Camacho
Joey Valinton

Abstract/Summary

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.

Abstract Format

html

Language

English

Format

Electronic

Accession Number

CDTU022026

Shelf Location

Archives, The Learning Commons, 12F, Henry Sy Sr. Hall

Physical Description

1 computer disc ; 4 3/4 in.

Keywords

Electronic structure

Embargo Period

4-27-2021

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