Per-Åke Malmqvist

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2012
Mark The binatural orbitals of electronic transitions
Malmqvist, Per-Åke ^LU and Veryazov, Valera ^LU (2012) In Molecular Physics 110(19-20). p.2455-2464
- Contribution to journal › Article
2011
Mark How to Select Active Space for Multiconfigurational Quantum Chemistry?
Veryazov, Valera ^LU ; Malmqvist, Per-Åke ^LU and Roos, Björn ^LU (2011) In International Journal of Quantum Chemistry 111(13). p.3329-3338
- Contribution to journal › Article
2010
Mark Infrared Spectra and Quantum Chemical Calculations of the Uranium Carbide Molecules UC and CUC with Triple Bonds.
Wang, Xuefeng ; Andrews, Lester ; Malmqvist, Per-Åke ^LU ; Roos, Björn ^LU ; Gonçalves, António P ; Pereira, Cláudia C L ; Marçalo, Joaquim ; Godart, Claude and Villeroy, Benjamin (2010) In Journal of the American Chemical Society 132. p.8484-8488
- Contribution to journal › Article
Mark Software News and Update MOLCAS 7: The Next Generation
Aquilante, Francesco ; De Vico, Luca ; Ferre, Nicolas ; Ghigo, Giovanni ; Malmqvist, Per-Åke ^LU ; Neogrady, Pavel ; Pedersen, Thomas Bondo ; Pitonak, Michal ; Reiher, Markus and Roos, Björn ^LU , et al. (2010) In Journal of Computational Chemistry 31(1). p.224-247
- Contribution to journal › Scientific review
2009
Mark Role of Electronic Curve Crossing of Benzene S-1 State in the Photodissociation of Aryl Halides, Effect of Fluorination: RASSI-SO MS-CASPT2 Study
Devarajan, Ajitha ^LU ; Gaenko, Alexander ^LU ; Lindh, Roland ^LU and Malmqvist, Per-Åke ^LU (2009) In International Journal of Quantum Chemistry 109(9). p.1962-1974
- Contribution to journal › Article
Mark Electric multipole moment fluctuations in polar liquids.
Stenhammar, Joakim ^LU ; Linse, Per ^LU ; Malmqvist, Per-Åke ^LU and Karlström, Gunnar ^LU (2009) In Journal of Chemical Physics 130(12).
- Contribution to journal › Article
Mark Experimental and Theoretical Investigation of Simple Terminal Group 6 Arsenide As MF3 Molecules
Wang, Xuefeng ; Andrews, Lester ; Knitter, Marta ; Malmqvist, Per-Åke ^LU and Roos, Björn ^LU (2009) In The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory 113(21). p.6064-6069
- Contribution to journal › Article
2008
Mark The restricted active space followed by second-order perturbation theory method: Theory and application to the study of CuO(2) and Cu(2)O(2) systems.
Malmqvist, Per-Åke ^LU ; Pierloot, Kristine ; Shahi, Abdul Rehaman Moughal ; Cramer, Christopher J and Gagliardi, Laura (2008) In Journal of Chemical Physics 128(20).
- Contribution to journal › Article
Mark New Relativistic Atomic Natural Orbital Basis Sets for Lanthanide Atoms with Applications to the Ce Diatom and LuF3
Roos, Björn ^LU ; Lindh, Roland ^LU ; Malmqvist, Per-Åke ^LU ; Veryazov, Valera ^LU ; Widmark, Per-Olof ^LU and Borin, Antonio Carlos (2008) In The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory 112(45). p.11431-11435
- Contribution to journal › Article
Mark Cholesky decomposition-based multiconfiguration second-order perturbation theory (CD-CASPT2): Application to the spin-state energetics of Co-III(diiminato)(NPh)
Aquilante, Francesco ^LU ; Malmqvist, Per-Åke ^LU ; Pedersen, Thomas ^LU ; Ghosh, Abhik and Roos, Björn ^LU (2008) In Journal of Chemical Theory and Computation 4(5). p.694-702
- Contribution to journal › Article