Development and Implementation of Methods in Theoretical Chemistry
(2006)- Abstract
- The method development research in the field of theoretical chemistry is the never ending quest for methods that are faster, gives more accurate results, and expands the possibilities. The work in this thesis is no exception to that statement. Thus a CI routine more suited for calculations on large active spaces was implemented in the RASSCF code of Molcas; a new scheme for localizing multipole moments and polarizabilities were developed and implemented; and a parallel SCF code that provides super linear speed up saw the light of the day.
These implementations were largely used throughout the remainder of the work, where the nuclear quadrupole moment of tin and the electronic spectrum of UO2 were determined; the... (More) - The method development research in the field of theoretical chemistry is the never ending quest for methods that are faster, gives more accurate results, and expands the possibilities. The work in this thesis is no exception to that statement. Thus a CI routine more suited for calculations on large active spaces was implemented in the RASSCF code of Molcas; a new scheme for localizing multipole moments and polarizabilities were developed and implemented; and a parallel SCF code that provides super linear speed up saw the light of the day.
These implementations were largely used throughout the remainder of the work, where the nuclear quadrupole moment of tin and the electronic spectrum of UO2 were determined; the photodissociation of bromoiodomethane was investigated; and the ability of localized properties to reproduce the electrostatic potential was tested. (Less) - Abstract (Swedish)
- Popular Abstract in Swedish
Att finna metoder som är snabbare, ger noggrannare resultat och utökar möjligheterna är det övergripande målet för forskningen inom teoretisk kemi. Denna avhandling utgör inget undantag. Sålunda, CI rutiner som möjliggör större beräkningar än tidigare har implementerats i RASSCF modulen i Molcas; nya metoder att lokalisera multipolmomement och polariserbarheter har utvecklats och programmerats; och ett parallellt SCF med superlinjär effektivitetsförbättring såg dagens ljus.
Dessa implemetationer användes mestadeles i de avslutande undersökningarna, där kärnkvadrupolmomentet i tenn och det elektroniska spekrummet för UO2 bestämdes, fotodissociation av bromoiodometan undersöktes;... (More) - Popular Abstract in Swedish
Att finna metoder som är snabbare, ger noggrannare resultat och utökar möjligheterna är det övergripande målet för forskningen inom teoretisk kemi. Denna avhandling utgör inget undantag. Sålunda, CI rutiner som möjliggör större beräkningar än tidigare har implementerats i RASSCF modulen i Molcas; nya metoder att lokalisera multipolmomement och polariserbarheter har utvecklats och programmerats; och ett parallellt SCF med superlinjär effektivitetsförbättring såg dagens ljus.
Dessa implemetationer användes mestadeles i de avslutande undersökningarna, där kärnkvadrupolmomentet i tenn och det elektroniska spekrummet för UO2 bestämdes, fotodissociation av bromoiodometan undersöktes; och möjligheten provades att med lokaliserade egenskaper reproducera den elektrostatiska potentialen. (Less)
Please use this url to cite or link to this publication:
https://lup.lub.lu.se/record/25361
- author
- Krogh, Jesper Wisborg LU
- supervisor
-
- Roland Lindh LU
- opponent
-
- Professor Lunell, Sten, Uppsala Universitet
- organization
- publishing date
- 2006
- type
- Thesis
- publication status
- published
- subject
- keywords
- UO2, Electrostatic potential, Photo dissociation, Nuclear Quadrupole Moment, Relativity, RASSCF, LoProp, Method development, Parallelization, Sn, Bromoiodomethane, Theoretical chemistry, quantum chemistry, Teoretisk kemi, kvantkemi
- pages
- 132 pages
- publisher
- Theoretical Chemistry, Lund University
- defense location
- Sal A Kemicentrum, Lund Universitet Lund, Sweden
- defense date
- 2006-03-24 10:30:00
- ISBN
- 91-7422-106-X
- language
- English
- LU publication?
- yes
- additional info
- The information about affiliations in this record was updated in December 2015. The record was previously connected to the following departments: Theoretical Chemistry (S) (011001039)
- id
- d98d0ba1-a8b0-435f-8bc8-8749beb0ceb4 (old id 25361)
- date added to LUP
- 2016-04-04 11:06:54
- date last changed
- 2018-11-21 21:02:44
@phdthesis{d98d0ba1-a8b0-435f-8bc8-8749beb0ceb4,
abstract = {{The method development research in the field of theoretical chemistry is the never ending quest for methods that are faster, gives more accurate results, and expands the possibilities. The work in this thesis is no exception to that statement. Thus a CI routine more suited for calculations on large active spaces was implemented in the RASSCF code of Molcas; a new scheme for localizing multipole moments and polarizabilities were developed and implemented; and a parallel SCF code that provides super linear speed up saw the light of the day.<br/><br>
<br/><br>
These implementations were largely used throughout the remainder of the work, where the nuclear quadrupole moment of tin and the electronic spectrum of UO2 were determined; the photodissociation of bromoiodomethane was investigated; and the ability of localized properties to reproduce the electrostatic potential was tested.}},
author = {{Krogh, Jesper Wisborg}},
isbn = {{91-7422-106-X}},
keywords = {{UO2; Electrostatic potential; Photo dissociation; Nuclear Quadrupole Moment; Relativity; RASSCF; LoProp; Method development; Parallelization; Sn; Bromoiodomethane; Theoretical chemistry; quantum chemistry; Teoretisk kemi; kvantkemi}},
language = {{eng}},
publisher = {{Theoretical Chemistry, Lund University}},
school = {{Lund University}},
title = {{Development and Implementation of Methods in Theoretical Chemistry}},
year = {{2006}},
}