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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
2010
Mark Multireference Ab Initio Calculations of g tensors for Trinuclear Copper Clusters in Multicopper Oxidases.
Vancoillie, Steven ; Chalupský, Jakub ; Ryde, Ulf ^LU ; Solomon, Edward I ; Pierloot, Kristine ; Neese, Frank and Rulíšek, Lubomír (2010) In The Journal of Physical Chemistry Part B 114(22). p.7692-7702
- Contribution to journal › Article
2006
Mark Multireference ab initio calculations on reaction intermediates of the multicopper oxidases
Chalupsky, Jakub ; Neese, Frank ; Solomon, Edward I. ; Ryde, Ulf ^LU and Rulisek, Lubomir (2006) In Inorganic Chemistry 45(26). p.11051-11059
- Contribution to journal › Article