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1

Representations of the symmetric group generated by projected spin functions: A graphical approach

Sten Rettrup, Ruben Pauncz

Journal:

International Journal of Quantum Chemistry

Année:

1996

Langue:

english

Fichier:

PDF, 507 KB

english, 1996

2

A graphical approach to permutation group representations for many-electron systems

C. R. Sarma, M. A. H. Ahsan, Sten Rettrup

Journal:

International Journal of Quantum Chemistry

Année:

1996

Langue:

english

Fichier:

PDF, 422 KB

english, 1996

3

Direct evaluation of spin representation matrices and ordering of permutation-group elements

Journal:

International Journal of Quantum Chemistry

Année:

1986

Langue:

english

Fichier:

PDF, 471 KB

english, 1986

4

Spin-free approach for evaluation of electronic matrix elements using character operators of ℒN

Britt Friis-Jensen, Sten Rettrup

Journal:

International Journal of Quantum Chemistry

Année:

1996

Langue:

english

Fichier:

PDF, 532 KB

english, 1996

5

Indexing scheme for classes of N; partitions of N

Britt Friis-Jensen, Sten Rettrup, C. R. Sarma

Journal:

International Journal of Quantum Chemistry

Année:

1997

Langue:

english

Fichier:

PDF, 167 KB

english, 1997

6

On the evaluation of spin–orbit coupling matrix elements in a spin-adapted basis

Thomas La Cour Jansen, Sten Rettrup, C. R. Sarma, Jaap G. Snijders, Paolo Palmieri

Journal:

International Journal of Quantum Chemistry

Année:

1999

Langue:

english

Fichier:

PDF, 240 KB

english, 1999

7

A recursive formula for Young's orthogonal representation

Journal:

Chemical Physics Letters

Année:

1977

Langue:

english

Fichier:

PDF, 119 KB

english, 1977

8

Alternative graphical representation of determinantal many-electron states

Journal:

International Journal of Quantum Chemistry

Année:

2006

Langue:

english

Fichier:

PDF, 115 KB

english, 2006

9

Large-scale RPA calculations of chiroptical properties of organic molecules: Program RPAC

Thomas D. Bouman, Aage E. Hansen, Bjørn Voigt, Sten Rettrup

Journal:

International Journal of Quantum Chemistry

Année:

1983

Fichier:

PDF, 30 KB

1983

10

Average virtual orbitals in configuration interaction studies with application to the low-lying singlet states of the carbon monoxide and acetone molecules

Benny J. Mogensen, Sten Rettrup

Journal:

International Journal of Quantum Chemistry

Année:

1992

Langue:

english

Fichier:

PDF, 677 KB

english, 1992

11

Spin-coupled calculations based on projected spin eigenfunctions

Britt Friis-Jensen, David L. Cooper, Sten Rettrup

Journal:

Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

Année:

1998

Langue:

english

Fichier:

PDF, 169 KB

english, 1998

12

Normalization of projected spin eigenfunctions

Britt Friis‐Jensen, David L. Cooper, Sten Rettrup

Journal:

Journal of Mathematical Chemistry

Année:

1997

Langue:

english

Fichier:

PDF, 330 KB

english, 1997

13

Symmetry-Adapted Basis Sets (Automatic Generation for Problems in Chemistry and Physics) || SYMMETRY-ADAPTED SOLUTIONS BY ITERATION

Avery, John Scales, Rettrup, Sten, Avery, James Emil

Année:

2011

Langue:

english

Fichier:

PDF, 326 KB

english, 2011

14

Symmetry-Adapted Basis Sets (Automatic Generation for Problems in Chemistry and Physics) || EXAMPLES FROM ATOMIC PHYSICS

Avery, John Scales, Rettrup, Sten, Avery, James Emil

Année:

2011

Langue:

english

Fichier:

PDF, 456 KB

english, 2011

15

Symmetry-Adapted Basis Sets (Automatic Generation for Problems in Chemistry and Physics) || EXAMPLES FROM QUANTUM CHEMISTRY

Avery, John Scales, Rettrup, Sten, Avery, James Emil

Année:

2011

Langue:

english

Fichier:

PDF, 363 KB

english, 2011

16

Symmetry-Adapted Basis Sets (Automatic Generation for Problems in Chemistry and Physics) || MOLECULAR ORBITALS BASED ON STURMIANS

Avery, John Scales, Rettrup, Sten, Avery, James Emil

Année:

2011

Langue:

english

Fichier:

PDF, 1.02 MB

english, 2011

17

Symmetry-Adapted Basis Sets (Automatic Generation for Problems in Chemistry and Physics) || AN EXAMPLE FROM ACOUSTICS

Avery, John Scales, Rettrup, Sten, Avery, James Emil

Année:

2011

Langue:

english

Fichier:

PDF, 1.27 MB

english, 2011

18

Symmetry-Adapted Basis Sets (Automatic Generation for Problems in Chemistry and Physics) || BACK MATTER

Avery, John Scales, Rettrup, Sten, Avery, James Emil

Année:

2011

Langue:

english

Fichier:

PDF, 1.02 MB

english, 2011

19

Symmetry-Adapted Basis Sets (Automatic Generation for Problems in Chemistry and Physics) || FRONT MATTER

Avery, John Scales, Rettrup, Sten, Avery, James Emil

Année:

2011

Langue:

english

Fichier:

PDF, 393 KB

english, 2011

20

Limited configuration interaction calculation of the optical spectrum for the permanganate ion

Helge Johansen, Sten Rettrup

Journal:

Chemical Physics

Année:

1983

Langue:

english

Fichier:

PDF, 401 KB

english, 1983

21

Large-scale RPA calculations of chiroptical properties of organic molecules: Program RPAC

Thomas D. Bouman, Aage E. Hansen, Bjørn Voigt, Sten Rettrup

Journal:

International Journal of Quantum Chemistry

Année:

1983

Langue:

english

Fichier:

PDF, 851 KB

english, 1983

22

A new symmetric group program for direct configuration interaction studies of molecules

Annette Guldberg, Sten Rettrup, Gian Luigi Bendazzoli, Paolo Palmieri

Journal:

International Journal of Quantum Chemistry

Année:

1987

Langue:

english

Fichier:

PDF, 441 KB

english, 1987

23

A graphical approach to configuration interaction studies in molecules using determinants of nonorthogonal orbitals

Sten Rettrup, Thorstein Thorsteinsson, C. R. Sarma

Journal:

International Journal of Quantum Chemistry

Année:

1991

Langue:

english

Fichier:

PDF, 485 KB

english, 1991

24

Ab initio calculations of electrostatic potentials and deformation densities for a series of choline ester model systems

Helge Johansen, Sten Rettrup, Birthe Jensen

Journal:

Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

Année:

1980

Langue:

english

Fichier:

PDF, 759 KB

english, 1980

25

A programmable spin-free method for configuration interaction

C. R. Sarma, Sten Rettrup

Journal:

Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

Année:

1977

Langue:

english

Fichier:

PDF, 400 KB

english, 1977

26

On R(4) symmetries in atomic structure

Sten Rettrup, Colin D. H. Chisholm

Journal:

Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

Année:

1980

Langue:

english

Fichier:

PDF, 372 KB

english, 1980

27

A programmable spin-free method for configuration interaction

C. R. Sarma, Sten Rettrup

Journal:

Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

Année:

1977

Langue:

english

Fichier:

PDF, 400 KB

english, 1977

28

An iterative method for calculating several of the extreme eigensolutions of large real non-symmetric matrices

Journal:

Journal of Computational Physics

Année:

1982

Langue:

english

Fichier:

PDF, 435 KB

english, 1982

29

Ab initio configuration interaction study of the Rydberg states of the hydroxymethyl radical CH2OH

Sten Rettrup, Palle Pagsberg, Christopher Anastasi

Journal:

Chemical Physics

Année:

1988

Langue:

english

Fichier:

PDF, 542 KB

english, 1988

30

The spin-coupled description of phenylenedimethylidene

Friis-Jensen, Britt, Cooper, David L., Rettrup, Sten, Karadakov, Peter B.

Journal:

Journal of the Chemical Society Faraday Transactions

Année:

1998

Langue:

english

Fichier:

PDF, 235 KB

english, 1998

31

Efficient truncation strategies for multi-reference configuration interaction molecular energies and properties

Palmieri, Paolo, Tarroni, Riccardo, Mitrushenkov, Alexander O., Rettrup, Sten

Journal:

The Journal of Chemical Physics

Année:

1998

Langue:

english

Fichier:

PDF, 318 KB

english, 1998

32

Two-Dimensional Model for Polymer-Based Photovoltaic Cells: Numerical Simulations of Morphology Effects

Sylvester-Hvid, Kristian O., Rettrup, Sten, Ratner, Mark A.

Journal:

Journal of Physical Chemistry B

Année:

2004

Langue:

english

Fichier:

PDF, 224 KB

english, 2004

33

Benchmarking Second Order Methods for the Calculation of Vertical Electronic Excitation Energies: Valence and Rydberg States in Polycyclic Aromatic Hydrocarbons †

Falden, Heidi H., Falster-Hansen, Kasper R., Bak, Keld L., Rettrup, Sten, Sauer, Stephan P. A.

Journal:

Journal of Physical Chemistry A

Année:

2009

Langue:

english

Fichier:

PDF, 2.58 MB

english, 2009

34

Two-photon absorption cross sections: An investigation of the accuracy of calculated absolute and relative values

Nielsen, Christian B., Rettrup, Sten, Sauer, Stephan P. A.

Journal:

The Journal of Chemical Physics

Année:

2006

Langue:

english

Fichier:

PDF, 363 KB

english, 2006

35

A permutation-group direct configuration interaction procedure for second order molecular properties. Program implementation with application to the A 2Σ+←X 2Π two-photon transition of the OH radical

Bendazzoli, Gian Luigi, Palmieri, Paolo, Rettrup, Sten

Journal:

The Journal of Chemical Physics

Année:

1989

Langue:

english

Fichier:

PDF, 921 KB

english, 1989

36

Hartree–Fock operators to improve virtual orbitals and configuration interaction energies

Palmieri, Paolo, Tarroni, Riccardo, Rettrup, Sten

Journal:

The Journal of Chemical Physics

Année:

1994

Langue:

english

Fichier:

PDF, 865 KB

english, 1994

37

Symmetry-Adapted Basis Sets (Automatic Generation for Problems in Chemistry and Physics) || GENERAL CONSIDERATIONS

Avery, John Scales, Rettrup, Sten, Avery, James Emil

Année:

2011

Langue:

english

Fichier:

PDF, 306 KB

english, 2011

38

Symmetry-Adapted Basis Sets (Automatic Generation for Problems in Chemistry and Physics) || GENERALIZED STURMIANS APPLIED TO ATOMS

Avery, John Scales, Rettrup, Sten, Avery, James Emil

Année:

2011

Langue:

english

Fichier:

PDF, 1.53 MB

english, 2011

39

Symmetry-Adapted Basis Sets (Automatic Generation for Problems in Chemistry and Physics) || AN EXAMPLE FROM HEAT CONDUCTION

Avery, John Scales, Rettrup, Sten, Avery, James Emil

Année:

2011

Langue:

english

Fichier:

PDF, 3.07 MB

english, 2011

40

Coarctate and Möbius: The Helical Orbitals of Allene and Other Cumulenes

Garner, Marc H., Hoffmann, Roald, Rettrup, Sten, Solomon, Gemma C.

Journal:

ACS Central Science

Année:

2018

Langue:

english

Fichier:

PDF, 5.22 MB

english, 2018