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

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...

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Main Authors: Lambengco, Gillano G., Tanhueco, Bea Katrina P.
Format: text
Language:English
Published: Animo Repository 2014
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Online Access:https://animorepository.dlsu.edu.ph/etd_bachelors/5459
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Institution: De La Salle University
Language: English
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spelling oai:animorepository.dlsu.edu.ph:etd_bachelors-59822021-04-27T07:14:31Z Implementation of pople basis sets in FIESTA(*) : (the Filipino initiative on electronic structure theory and applications) Lambengco, Gillano G. Tanhueco, Bea Katrina P. 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. 2014-01-01T08:00:00Z text https://animorepository.dlsu.edu.ph/etd_bachelors/5459 Bachelor's Theses English Animo Repository Electronic structure Biochemistry
institution De La Salle University
building De La Salle University Library
continent Asia
country Philippines
Philippines
content_provider De La Salle University Library
collection DLSU Institutional Repository
language English
topic Electronic structure
Biochemistry
spellingShingle Electronic structure
Biochemistry
Lambengco, Gillano G.
Tanhueco, Bea Katrina P.
Implementation of pople basis sets in FIESTA(*) : (the Filipino initiative on electronic structure theory and applications)
description 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.
format text
author Lambengco, Gillano G.
Tanhueco, Bea Katrina P.
author_facet Lambengco, Gillano G.
Tanhueco, Bea Katrina P.
author_sort Lambengco, Gillano G.
title Implementation of pople basis sets in FIESTA(*) : (the Filipino initiative on electronic structure theory and applications)
title_short Implementation of pople basis sets in FIESTA(*) : (the Filipino initiative on electronic structure theory and applications)
title_full Implementation of pople basis sets in FIESTA(*) : (the Filipino initiative on electronic structure theory and applications)
title_fullStr Implementation of pople basis sets in FIESTA(*) : (the Filipino initiative on electronic structure theory and applications)
title_full_unstemmed Implementation of pople basis sets in FIESTA(*) : (the Filipino initiative on electronic structure theory and applications)
title_sort implementation of pople basis sets in fiesta(*) : (the filipino initiative on electronic structure theory and applications)
publisher Animo Repository
publishDate 2014
url https://animorepository.dlsu.edu.ph/etd_bachelors/5459
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