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2017
Mark Influence of the choice of projection manifolds in the CASPT2 implementation
Yanai, Takeshi ; Kurashige, Yuki ; Saitow, Masaaki ; Chalupský, Jakub ; Lindh, Roland ^LU and Malmqvist, Per Åke ^LU (2017) In Molecular Physics 115(17-18). p.2077-2085
- Contribution to journal › Article
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
2010
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
2007
Mark Accuracy of distributed multipoles and polarizabilities: Comparison between the LoProp and MpProp models
Söderhjelm, Pär ^LU ; Krogh, Jesper Wisborg ^LU ; Karlström, Gunnar ^LU ; Ryde, Ulf ^LU and Lindh, Roland ^LU (2007) In Journal of Computational Chemistry 28(6). p.1083-1090
- Contribution to journal › Article
2003
Mark Molcas: a program package for computational chemistry.
Karlström, Gunnar ^LU ; Lindh, Roland ^LU ; Malmqvist, Per-Åke ^LU ; Roos, Björn ^LU ; Ryde, Ulf ^LU ; Veryazov, Valera ^LU ; Widmark, Per-Olof ^LU ; Cossi, M ; Schimmelpfennig, B and Neogrady, P , et al. (2003) Symposium on Software Development for Process and Materials Disign In Computational Materials Science 28(2). p.222-239
- Contribution to journal › Article