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1

Failures of TDDFT in describing the lowest intramolecular charge-transfer excitation in para -nitroaniline

Eriksen, Janus J., Sauer, Stephan P.A., Mikkelsen, Kurt V., Christiansen, Ove, Jensen, Hans Jørgen Aa., Kongsted, Jacob

Journal:

Molecular Physics

Year:

2013

Language:

english

File:

PDF, 830 KB

english, 2013

2

Gauge origin independent calculations of molecular magnetisabilities in relativistic four-component theory

Iliaš, Miroslav, Jensen, Hans Jørgen Aa., Bast, Radovan, Saue, Trond

Journal:

Molecular Physics

Year:

2013

Language:

english

File:

PDF, 297 KB

english, 2013

3

Performance of SOPPA-based methods in the calculation of vertical excitation energies and oscillator strengths

Sauer, Stephan P.A., Pitzner-Frydendahl, Henrik F., Buse, Mogens, Jensen, Hans Jørgen Aa., Thiel, Walter

Journal:

Molecular Physics

Year:

2015

Language:

english

File:

PDF, 1.43 MB

english, 2015

4

Direct one-index transformations in multiconfiguration response calculations

Olav Vahtras, Hans Årgren, Hans Jørgen AA. Jensen

Journal:

Journal of Computational Chemistry

Year:

1994

Language:

english

File:

PDF, 554 KB

english, 1994

5

MC SCF optimization using the direct, restricted step, second-order norm-extended optimization method

Hans Jørgen Aa. Jensen, Hans Agren

Journal:

Chemical Physics Letters

Year:

1984

Language:

english

File:

PDF, 385 KB

english, 1984

6

An efficient method for the calculation of generalized overlap amplitudes for core photoelectron shake-up spectra

Hans Ågren, Hans Jørgen Aa. Jensen

Journal:

Chemical Physics Letters

Year:

1987

Language:

english

File:

PDF, 492 KB

english, 1987

7

Excitation energies, transition moments and dynamic polarizabilities for CH+. A comparison of multiconfigurational linear response and full configuration interaction calculations

Jeppe Olsen, Alfredo M.Sánchez De Meŕas, Hans Jørgen Aa. Jensen, Poul Jørgensen

Journal:

Chemical Physics Letters

Year:

1989

Language:

english

File:

PDF, 582 KB

english, 1989

8

Frequency-dependent hyperpolarizability of hydrogen fluoride

Michal Jaszuński, Poul Jørgensen, Hans Jørgen Aa. Jensen

Journal:

Chemical Physics Letters

Year:

1992

Language:

english

File:

PDF, 381 KB

english, 1992

9

The magnetic hyperpolarizability anisotropy of the neon atom

Michał Jaszuński, Hans Jørgen Aa. Jensen, Poul Jørgensen, Antonio Rizzo, Trygve Helgaker, Kenneth Ruud

Journal:

Chemical Physics Letters

Year:

1992

Language:

english

File:

PDF, 268 KB

english, 1992

10

Nuclear magnetic shielding tensor for the ethylenic carbon atom in tetrachlorocyclopropene

Michal Jaszunski, Keld L. Bak, Poul Jørgensen, Trygve Helgaker, Kenneth Ruud, Hans Jørgen, Aa. Jensen

Journal:

Chemical Physics Letters

Year:

1993

Language:

english

File:

PDF, 197 KB

english, 1993

11

The Vegard-Kaplan band and the phosphorescent decay of N2

Jeppe Olsen, Boris Minaev, Olav Vahtras, Hans Ågren, Poul Jørgensen, Hans Jørgen Aa. Jensen, Trygve Helgaker

Journal:

Chemical Physics Letters

Year:

1994

Language:

english

File:

PDF, 728 KB

english, 1994

12

Ab initio potential energy function and geometry of the Ã state of ammonia

Vladimír Špirko, Poul Jørgensen, Hans Jørgen Aa. Jensen

Journal:

Journal of Molecular Spectroscopy

Year:

1992

Language:

english

File:

PDF, 409 KB

english, 1992

13

Direct iterative RPA calculations. Applications to ethylene, benzene and cytosine

Hans Jørgen, Aa. Jensen, Henrik Koch, Poul Jørgensen, Jeppe Olsen

Journal:

Chemical Physics

Year:

1988

Language:

english

File:

PDF, 877 KB

english, 1988

14

Dipole polarizability surfaces of ammonia

Vladimir Špirko, Hans Jørgen Aa. Jensen, Poul Jørgensen

Journal:

Chemical Physics

Year:

1990

Language:

english

File:

PDF, 629 KB

english, 1990

15

First-order MP2 molecular properties in a relativistic framework

Joost N.P. van Stralen, Lucas Visscher, Christoffer Vaaben Larsen, Hans Jørgen Aa. Jensen

Journal:

Chemical Physics

Year:

2005

Language:

english

File:

PDF, 408 KB

english, 2005

16

Theoretical study of PbO and the PbO anion

Miroslav Iliaš, Hans Jørgen Aa. Jensen, Vladimir Kellö, Björn O. Roos, Miroslav Urban

Journal:

Chemical Physics Letters

Year:

2005

Language:

english

File:

PDF, 132 KB

english, 2005

17

Determination of the chemical potential and HOMO/LUMO orbitals in density purification methods

Emanuel H. Rubensson, Hans Jørgen Aa. Jensen

Journal:

Chemical Physics Letters

Year:

2006

Language:

english

File:

PDF, 183 KB

english, 2006

18

Screening in resonant X-ray emission of molecules

Hans Ågren, Yi Luo, Faris Gelmukhanov, Hans Jørgen Aa. Jensen

Journal:

Journal of Electron Spectroscopy and Related Phenomena

Year:

1996

Language:

english

File:

PDF, 765 KB

english, 1996

19

Relativistic adiabatic time-dependent density functional theory using hybrid functionals and noncollinear spin magnetization

Radovan Bast, Hans Jørgen Aa. Jensen, Trond Saue

Journal:

International Journal of Quantum Chemistry

Year:

2009

Language:

english

File:

PDF, 325 KB

english, 2009

20

AGP Propagator calculations

Hans Jørgen Aa. Jensen, Brian Weiner, Yngve Öhrn

Journal:

International Journal of Quantum Chemistry

Year:

1983

Language:

english

File:

PDF, 296 KB

english, 1983

21

The polarization propagator based on an agp state: Theory and application to the helium atom

Henry A. Kurtz, Brian Weiner, Hans Jørgen AA. Jensen

Journal:

International Journal of Quantum Chemistry

Year:

1983

Language:

english

File:

PDF, 361 KB

english, 1983

22

MCSCF/MCLR Studies of potential energy surfaces, spectra, and properties of the X1A1 and a3B2 states of ozone

David Nordfors, Hans Ågren, Hans Jørgen Aa. Jensen

Journal:

International Journal of Quantum Chemistry

Year:

1991

Language:

english

File:

PDF, 841 KB

english, 1991

23

The second-order energy contribution from the spin–orbit interaction operator to the potential energy curve of Cr2

Olav Vahtras, Hans Ågren, Poul Jørgensen, Hans Jørgen, Aa. Jensen, Trygve Helgaker

Journal:

International Journal of Quantum Chemistry

Year:

1992

Language:

english

File:

PDF, 172 KB

english, 1992

24

MCSCF/MCLR Studies of potential energy surfaces, spectra, and properties of the X1A1 and a3B2 states of ozone

David Nordfors, Hans Årgren, Hans Jørgen Aa. Jensen

Journal:

International Journal of Quantum Chemistry

Year:

1992

File:

PDF, 28 KB

1992

25

MCSCF reaction-path energetics and thermal rate-constants for the reaction of3NH with H2

Josef Ischtwan, Peter Schwerdtfeger, Sigrid D. Peyerimhoff, Michael A. Collins, Trygve Helgaker, Poul Jørgensen, Hans Jørgen Aa. Jensen

Journal:

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

Year:

1994

Language:

english

File:

PDF, 729 KB

english, 1994

26

An investigation of basis set effects in the characterization of electron – atom scattering resonances using the dilated electron propagator method

Arun Venkatnathan, Manoj K. Mishra, Hans Jørgen Aa. Jensen

Journal:

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

Year:

2000

Language:

english

File:

PDF, 244 KB

english, 2000

27

On the validity of the equivalent core approximation in Born-Haber analyses of liquids and solutions

Hans Ågren, Carmen Medina-Llanos, Kurt V. Mikkelsen, Hans-Jørgen Aa. Jensen

Journal:

Chemical Physics Letters

Year:

1988

Language:

english

File:

PDF, 449 KB

english, 1988

28

Accurate calculations of the dynamic dipole polarizability of N2. A multiconfigurational linear response study using restricted active space (RAS) wavefunctions

Hans Jørgen Aa. Jensen, Poul Jørgensen, Trygve Helgaker, Jeppe Olsen

Journal:

Chemical Physics Letters

Year:

1989

Language:

english

File:

PDF, 446 KB

english, 1989

29

Integration of the classical equations of motion on ab initio molecular potential energy surfaces using gradients and Hessians: application to translational energy release upon fragmentation

Trygve Helgaker, Einar Uggerud, Hans Jørgen Aa. Jensen

Journal:

Chemical Physics Letters

Year:

1990

Language:

english

File:

PDF, 511 KB

english, 1990

30

Restricted and complete-active-space multiconfiguration linear response calculations of the polarizability of formamide and urea

Alfredo M. Sanchez de Merás, Hans Jørgen Aa. Jensen, Poul Jørgensen, Jeppe Olsen

Journal:

Chemical Physics Letters

Year:

1991

Language:

english

File:

PDF, 544 KB

english, 1991

31

Solution of the large matrix equations which occur in response theory

Jeppe Olsen, Hans Jørgen Aa Jensen, Poul Jørgensen

Journal:

Journal of Computational Physics

Year:

1988

Language:

english

File:

PDF, 936 KB

english, 1988

32

A direct, restricted-step, second-order MC SCF program for large scale ab initio calculations

Hans Jørgen Aa. Jensen, Hans Ågren

Journal:

Chemical Physics

Year:

1986

Language:

english

File:

PDF, 1.89 MB

english, 1986

33

Relaxation and correlation contributions to molecular double core ionization energies

Hans Ågren, Hans Jørgen Aa. Jensen

Journal:

Chemical Physics

Year:

1993

Language:

english

File:

PDF, 1.24 MB

english, 1993

34

Large scale random phase calculations for direct self-consistent field wavefunctions

Henrik Koch, Hans Ågren, Poul Jørgensen, Trygve Helgaker, Hans Jørgen Aa. Jensen

Journal:

Chemical Physics

Year:

1993

Language:

english

File:

PDF, 688 KB

english, 1993

35

Phosphorescence parameters for platinum (II) organometallic chromophores: A study at the non-collinear four-component Kohn–Sham level of theory

Patrick Norman, Hans Jørgen Aa. Jensen

Journal:

Chemical Physics Letters

Year:

2012

Language:

english

File:

PDF, 364 KB

english, 2012

36

, and

Fromager, Emmanuel, Cimiraglia, Renzo, Jensen, Hans Jørgen Aa.

Journal:

Physical Review A

Year:

2010

Language:

english

File:

PDF, 190 KB

english, 2010

37

Alternative separation of exchange and correlation energies in range-separated density-functional perturbation theory

Cornaton, Yann, Stoyanova, Alexandrina, Jensen, Hans Jørgen Aa., Fromager, Emmanuel

Journal:

Physical Review A

Year:

2013

Language:

english

File:

PDF, 522 KB

english, 2013

38

An efficient method for calculating molecular radiative intensities in the VUV and soft X-ray wavelength regions

Ågren, Hans, Flores-Riveros, A, Jørgen, Hans, Jensen, Aa

Journal:

Physica Scripta

Year:

1989

Language:

english

File:

PDF, 631 KB

english, 1989

39

Spin–orbit coupling in actinide cations

Bagus, Paul S., Ilton, Eugene S., Martin, Richard L., Jensen, Hans Jørgen Aa., Knecht, Stefan

Journal:

Chemical Physics Letters

Year:

2012

Language:

english

File:

PDF, 305 KB

english, 2012

40

2,2‘-Bithiophene Radical Cation: An Experimental and Computational Study

Keszthelyi, Tamás, Grage, Mette M.-L., Offersgaard, Jesper F., Wilbrandt, Robert, Svendsen, Christian, Mortensen, O. Sonnich, Pedersen, Jesper K., Jensen, Hans Jørgen Aa.

Journal:

Journal of Physical Chemistry A

Year:

2000

Language:

english

File:

PDF, 192 KB

english, 2000

41

Molecular-Level Insight into the Spectral Tuning Mechanism of the DsRed Chromophore

List, Nanna H., Olsen, Jógvan Magnus H., Jensen, Hans Jørgen Aa., Steindal, Arnfinn H., Kongsted, Jacob

Journal:

The Journal of Physical Chemistry Letters

Year:

2012

Language:

english

File:

PDF, 3.02 MB

english, 2012

42

Polarizable embedding based on multiconfigurational methods: Current developments and the road ahead

Hedegård, Erik D., Jensen, Hans Jørgen Aa., Kongsted, Jacob

Journal:

International Journal of Quantum Chemistry

Year:

2014

Language:

english

File:

PDF, 417 KB

english, 2014

43

Interconversion of diborane (4) isomers

Stanton, John F., Gauss, Jürgen, Bartlett, Rodney J., Helgaker, Trygve, Jo̸rgensen, Poul, Jensen, Hans Jorgen Aa., Taylor, Peter R.

Journal:

The Journal of Chemical Physics

Year:

1992

Language:

english

File:

PDF, 708 KB

english, 1992

44

Quadratic response functions in the time-dependent four-component Hartree-Fock approximation

Norman, Patrick, Jensen, Hans Jørgen Aa.

Journal:

The Journal of Chemical Physics

Year:

2004

Language:

english

File:

PDF, 374 KB

english, 2004

45

Does scaling or addition provide the correct frequency dependence of beta (omega ; omega, omega) at the correlated level? An investigation for six e sigma molecules

DALSKOV, By ERIK K., JENSEN, HANS JORGEN AA., ODDERSHEDE, JENS

Journal:

Molecular Physics

Year:

1997

Language:

english

File:

PDF, 373 KB

english, 1997

46

Theoretical study on ThF + , a prospective system in search of time-reversal violation

Denis, Malika, Nørby, Morten S, Jensen, Hans Jørgen Aa, Gomes, André Severo Pereira, Nayak, Malaya K, Knecht, Stefan, Fleig, Timo

Journal:

New Journal of Physics

Year:

2015

Language:

english

File:

PDF, 752 KB

english, 2015

47

Investigation of Multiconfigurational short-range Density Functional Theory for Electronic Excitations in Organic Molecules

Hubert, Mickaël, Hedegård, Erik Donovan, Jensen, Hans Jørgen Aa.

Journal:

Journal of Chemical Theory and Computation

Year:

2016

Language:

english

File:

PDF, 1.90 MB

english, 2016

48

Propagator Calculations of Electronic Spectra of Photochromic Spirooxazines

Shigemitsu, Yasuhiro, Jensen, Hans Jørgen AA., Koch, Henrik, Oddershede, Jens

Journal:

Molecular Crystals and Liquid Crystals Science and Technology Section A Molecular Crystals and Liquid Crystals

Year:

2000

Language:

english

File:

PDF, 427 KB

english, 2000

49

Linear interpolation method in ensemble Kohn-Sham and range-separated density-functional approximations for excited states

Senjean, Bruno, Knecht, Stefan, Jensen, Hans Jørgen Aa., Fromager, Emmanuel

Journal:

Physical Review A

Year:

2015

Language:

english

File:

PDF, 622 KB

english, 2015

50

Electron correlation within the relativistic no-pair approximation

Almoukhalalati, Adel, Knecht, Stefan, Jensen, Hans Jørgen Aa., Dyall, Kenneth G., Saue, Trond

Journal:

The Journal of Chemical Physics

Year:

2016

Language:

english

File:

PDF, 802 KB

english, 2016