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- Kestutis Aidas, Celestino Angeli, +81 authors Hans Ågren
- Wiley interdisciplinary reviews. Computational…
- 2014

Dalton is a powerful general-purpose program system for the study of molecular electronic structure at the Hartree-Fock, Kohn-Sham, multiconfigurational self-consistent-field, Møller-Plesset,… (More)

- Nanna Holmgaard List, Jógvan Magnus Haugaard Olsen, Hans Jørgen Aa Jensen, Arnfinn Hykkerud Steindal, Jacob Kongsted
- The journal of physical chemistry letters
- 2012

We present a detailed study of the protein environmental effects on the one- and two-photon absorption (1PA and 2PA, respectively) properties of the S0-S1 transition in the DsRed protein using the… (More)

- Kamal Sharkas, Andreas Savin, Hans Jørgen Aa Jensen, Julien Toulouse
- The Journal of chemical physics
- 2012

We propose a multiconfigurational hybrid density-functional theory which rigorously combines a multiconfiguration self-consistent-field calculation with a density-functional approximation based on a… (More)

- Timo Fleig, Hans Jørgen Aa Jensen, Jeppe Olsen, Lucas Visscher
- The Journal of chemical physics
- 2006

We present an implementation for large-scale relativistic electronic structure calculations including spin-dependent contributions and electron correlation in a fully variational procedure. The… (More)

- Emmanuel Fromager, Hans Jørgen Aa Jensen
- The Journal of chemical physics
- 2011

Range-separated density-functional theory combines wave function theory for the long-range part of the two-electron interaction with density-functional theory for the short-range part. When… (More)

- Patrick Norman, David Bishop, Hans Jørgen Aa Jensen, Jens Oddershede
- The Journal of chemical physics
- 2005

Based on the Ehrenfest theorem, an equation of motion that takes relaxation into account has been presented in wave-function theory, and the resulting response functions are nondivergent in the… (More)

- Stefan Knecht, Hans Jørgen Aa Jensen, Timo Fleig
- The Journal of chemical physics
- 2010

We present a parallel implementation of a large-scale relativistic double-group configuration interaction (CI) program. It is applicable with a large variety of two- and four-component Hamiltonians.… (More)

- Mickaël Hubert, Hans Jørgen Aa Jensen, Erik Donovan Hedegård
- The journal of physical chemistry. A
- 2016

Range-separated hybrid methods between wave function theory and density functional theory (DFT) can provide high-accuracy results, while correcting some of the inherent flaws of both the underlying… (More)

- Patrick Norman, Hans Jørgen Aa Jensen
- The Journal of chemical physics
- 2004

The second-order response function has been implemented in the time-dependent four-component Hartree-Fock approximation. The implementation is atomic orbital direct and formulated in terms of… (More)

- Mickaël Hubert, Erik Donovan Hedegård, Hans Jørgen Aa Jensen
- Journal of chemical theory and computation
- 2016

Computational methods that can accurately and effectively predict all types of electronic excitations for any molecular system are missing in the toolbox of the computational chemist. Although… (More)