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Collect. Czech. Chem. Commun. 2003, 68, 447-462
https://doi.org/10.1135/cccc20030447

MR-CISD and MR-AQCC Calculation of Excited States of Malonaldehyde: Geometry Optimizations Using Analytical Energy Gradient Methods and a Systematic Investigation of Reference Configuration Sets

Silmar A. do Montea,*, Michal Dallosa, Thomas Müllerb and Hans Lischkaa,*

a Institute for Theoretical Chemistry and Structural Biology, University of Vienna, Währingerstrasse 17, A-1090, Austria
b Central Institute for Applied Mathematics, Research Centre Juelich, D-52425 Juelich, Germany

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  • Aquino Adelia J. A., Lischka Hans, Hättig Christof: Excited-State Intramolecular Proton Transfer:  A Survey of TDDFT and RI-CC2 Excited-State Potential Energy Surfaces. J. Phys. Chem. A 2005, 109, 3201. <https://doi.org/10.1021/jp050288k>