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Development and Implementation of Methods in Theoretical Chemistry

Krogh, Jesper Wisborg LU (2006)
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)
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)
Please use this url to cite or link to this publication:
author
supervisor
opponent
  • Professor Lunell, Sten, Uppsala Universitet
organization
publishing date
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
ISBN
91-7422-106-X
language
English
LU publication?
yes
id
d98d0ba1-a8b0-435f-8bc8-8749beb0ceb4 (old id 25361)
date added to LUP
2007-06-05 10:02:51
date last changed
2016-09-19 08:45:08
@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},
  keyword      = {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},
  pages        = {132},
  publisher    = {Theoretical Chemistry, Lund University},
  school       = {Lund University},
  title        = {Development and Implementation of Methods in Theoretical Chemistry},
  year         = {2006},
}