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| Thorstein Thorsteinsson |
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Publications in scientific journals:
The Crystal Structures of Three Precursors to Organic Donors
based on BEDT-TTF.
S. Larsen, T. Thorsteinsson, S. Bøwadt, T. K. Hansen, K. S. Varma,
J. Becher and A. E. Underhill.
Acta Chem. Scand. 45, 709-715 (1991).
A Graphical Approach to Configuration Interaction Studies in
Molecules Using Determinants of Nonorthogonal Orbitals.
S. Rettrup, T. Thorsteinsson and C. R. Sarma.
Int. J. Quant. Chem. 40, 709-717 (1991).
Expansion of the spin-coupled wavefunction in Slater
determinants.
D. L. Cooper, J. Gerratt, M. Raimondi, M. Sironi and T. Thorsteinsson.
Theor. Chim. Acta 85, 261-270 (1993).
Pair populations and effective valencies from ab initio SCF and
spin-coupled wavefunctions.
D. L. Cooper, R. Ponec, T. Thorsteinsson and G. Raos.
Int. J. Quant. Chem. 57, 501-518 (1996).
A modern valence bond approach for interatomic potentials.
D. L. Cooper, T. Thorsteinsson, M. Raimondi and J. Gerratt.
Phil. Mag. B 73, 175-179 (1996).
Modern valence bond representations of CASSCF wavefunctions.
T. Thorsteinsson, D. L. Cooper, J. Gerratt, P. B. Karadakov and M. Raimondi.
Theor. Chim. Acta 93, 343-366 (1996).
Exact transformations of CI spaces, VB representations of CASSCF
wavefunctions and the optimization of VB wavefunctions.
T. Thorsteinsson and D. L. Cooper.
Theor. Chim. Acta 94, 233-245 (1996).
Symmetry adaptation and the utilization of point group symmetry
in valence bond calculations, including CASVB.
T. Thorsteinsson, D. L. Cooper, J. Gerratt and M. Raimondi.
Theor. Chim. Acta 95, 131-150 (1997).
Fully-variational optimization of modern VB wave functions using
the CASVB strategy.
D. L. Cooper, T. Thorsteinsson and J. Gerratt.
Int. J. Quant. Chem. 65, 439-451 (1997).
A new approach to valence bond calculations: CASVB.
T. Thorsteinsson, D. L. Cooper, J. Gerratt and M. Raimondi.
Mol. Eng. 7, 67-85 (1997).
Has also appeared as:
A new approach to valence bond calculations: CASVB.
T. Thorsteinsson, D. L. Cooper, J. Gerratt and M. Raimondi.
In:
Quantum Systems in Chemistry and Physics: Trends in Methods and
Applications, ed. R. McWeeny, J. Maruani, Y. G. Smeyers, and S. Wilson
(Kluwer, 1997).
The biorthogonal method for optimizing modern valence bond
wavefunctions.
T. Thorsteinsson and D. L. Cooper.
Mol. Phys. 93, 663-674 (1998).
Nonorthogonal weights of modern VB wavefunctions.
Implementation and applications within CASVB.
T. Thorsteinsson and D. L. Cooper.
J. Math. Chem. 23, 105-126 (1998).
Parallelization of the CI program PEDICI.
T. Thorsteinsson and S. Rettrup.
Adv. Quant. Chem. 31, 267-282 (1998).
Modern VB representations of CASSCF wave functions and the
fully-variational optimization of modern VB wave functions using
the CASVB strategy.
D. L. Cooper, T. Thorsteinsson and J. Gerratt.
Adv. Quant. Chem. 32, 51-67 (1998).
Modern Valence Bond Descriptions of
Molecular Excited States: An Application of CASVB.
T. Thorsteinsson and D. L. Cooper.
Int. J. Quant. Chem. 70, 637-650 (1998).
A multi reference configuration interaction study of the fine
structure of the
A2Piu<- X2Sigma+g
transitions of the
Si2- anion.
P. Palmieri, A. O. Mitrushenkov, R. Tarroni and T. Thorsteinsson.
J. Chem. Soc. Faraday Trans. 94, 3061-3066 (1998).
A Spin-Coupled Investigation of the Electrophilic Addition of Hydrochloric Acid to Ethylene.
T. Thorsteinsson, A. Famulari and M. Raimondi.
Int. J. Quant. Chem. 74, 231 (1999).
An Overview of the CASVB Approach to Modern Valence Bond Calculations.
T. Thorsteinsson and D. L. Cooper.
In: "Quantum Systems in Chemistry and Physics. Volume 1: Basic problems and models systems"
ed. A. Hernández-Laguna, J. Maruani, R. McWeeny and S. Wilson (Kluwer, Dordrecht); 303-26 (2000).
Modern Valence-Bond Description of the Mechanisms of Six-Electron Pericyclic Reactions.
P. B. Karadakov, D. L. Cooper, T. Thorsteinsson and J. Gerratt.
In: "Quantum Systems in Chemistry and Physics. Volume 1: Basic problems and models systems"
ed. A. Hernández-Laguna, J. Maruani, R. McWeeny and S. Wilson (Kluwer, Dordrecht); 327-44 (2000).
Benzocyclobutadiene: The Question of Structures, Magnetic Shieldings, and Aromatic Character.
M. Østergaard Jensen, T. Thorsteinsson and Aa. E. Hansen.
Int. J. Quant. Chem. 90, 616-28 (2002).
Other publications:
Aspekter af Ab Initio Valensbindingsteori.
T. Thorsteinsson.
Dissertation for the degree of Cand. Scient., University
of Copenhagen, 98 pages (1992).
Development of Methods in Spin-Coupled Theory.
T. Thorsteinsson.
Ph.d. thesis, University of Liverpool, 250 pages (1995).
The VB program CASVB.
T. Thorsteinsson and D. L. Cooper.
In: Molpro user's manual, chapter 33.
http://www.molpro.net/current/molpro_manual (1996-2003).
Configuration Interaction Studies of Electronic Structure.
T. Thorsteinsson and S. Rettrup.
In: Scientific Computing Report 1995-1997 (ed. J. Wasniewski), UNI·C,
The Danish Computing Centre for Research and
Education, Lyngby, pp. 99-103 (1997).
Molecular fine structure & modern valence bond studies.
T. Thorsteinsson.
In: Flying High
(news from CINECA's ICARUS project),
CINECA Interuniversity Computing
Centre, Bologna, Italy (1998).
CASVB - A non-orthogonal MCSCF program.
T. Thorsteinsson and D. L. Cooper.
In: Molcas user's manual, chapter 6.7.
http://www.teokem.lu.se/molcas/tutor/ (1999).