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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, configuration-interaction, and coupled-cluster levels of theory. Apart from the total energy, a wide variety of molecular properties may be calculated using these… (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 polarizable embedding density functional theory formalism. We find that steric factors and chromophore-protein interactions act in concert to enhance the 2PA… (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 linear decomposition of the electron-electron interaction. This gives a straightforward extension of the usual hybrid approximations by essentially adding 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 modular implementation of the double group configuration interaction (CI) program into a multiconfiguration self-consistent-field (MCSCF) code allows for 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 describing the long-range interaction with non-variational methods, such as perturbation or coupled-cluster theories, self-consistency effects are introduced in the… (More)

- Patrick Norman, David M. 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 off-resonant as well as the resonant regions of optical frequencies. The derivation includes single- and multideterminant reference states. When applied to electric… (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. The parallel algorithm is based on a distributed data model in combination with a static load balancing scheme. The excellent scalability of our parallelization… (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 wave function theory and DFT. We here assess the accuracy for excitation energies of the nucleobases thymine, uracil, cytosine, and adenine, using a hybrid… (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 Fock-type matrices. It employs a quaternion symmetry scheme that provides maximum computational efficiency with consideration made to time-reversal and spatial… (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 various Kohn-Sham density-functional methods (KS-DFT) fulfill this aim in some cases, they become inadequate when the molecule has near-degeneracies and/or low-lying… (More)