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2005
Mark New relativistic ANO basis sets for actinide atoms
Roos, Björn ^LU ; Lindh, Roland ^LU ; Malmqvist, Per-Åke ^LU ; Veryazov, Valera ^LU and Widmark, Per-Olof ^LU (2005) In Chemical Physics Letters 409(4-6). p.295-299
- Contribution to journal › Article
Mark The electronic spectrum of the UO2 molecule
Gagliardi, L ; Heaven, M C ; Krogh, Jesper Wisborg ^LU and Roos, Björn ^LU (2005) In Journal of the American Chemical Society 127(1). p.86-91
- Contribution to journal › Article
Mark Multiconfigurational Quantum Chemistry
Roos, Björn ^LU (2005)
- Chapter in Book/Report/Conference proceeding › Book chapter
Mark Perspectives in Calculations on Excited State in Molecular Systems
Roos, Björn ^LU (2005)
- Chapter in Book/Report/Conference proceeding › Book chapter
2004
Mark 2MOLCAS as a development platform for quantum chemistry software
Veryazov, Valera ^LU ; Widmark, Per-Olof ^LU ; Serrano-Andres, Luis ; Lindh, Roland ^LU and Roos, Björn ^LU (2004) In International Journal of Quantum Chemistry 100(4). p.626-635
- Contribution to journal › Article
Mark A theoretical study of the excited states of CrH: Potential energies, transition moments, and lifetimes
Ghigo, Giovanni ^LU ; Roos, Björn ^LU ; Stancil, P C and Weck, P F (2004) In Journal of Chemical Physics 121(17). p.8194-8200
- Contribution to journal › Article
Mark Relativistic quantum chemistry: the multiconfigurational approach
Roos, Björn ^LU and Malmqvist, Per-Åke ^LU (2004) In Physical Chemistry Chemical Physics 6(11). p.2919-2927
- Contribution to journal › Article
Mark Main group atoms and dimers studied with a new relativistic ANO basis set
Roos, Björn ^LU ; Lindh, Roland ^LU ; Malmqvist, Per-Åke ^LU ; Veryazov, Valera ^LU and Widmark, Per-Olof ^LU (2004) In The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory 108(15). p.2851-2858
- Contribution to journal › Article
Mark On the effects of spin-orbit coupling on molecular properties: Dipole moment and polarizability of PbO and spectroscopic constants for the ground and excited states
Roos, Björn ^LU and Malmqvist, Per-Åke ^LU (2004) In Advances in Quantum Chemistry 47. p.37-49
- Contribution to journal › Scientific review
Mark A modified definition of the zeroth-order Hamiltonian in multiconfigurational perturbation theory (CASPT2)
Ghigo, Giovanni ^LU ; Roos, Björn ^LU and Malmqvist, Per-Åke ^LU (2004) In Chemical Physics Letters 396(1-3). p.142-149
- Contribution to journal › Article

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