Describing ground and excited state potential energy surfaces for molecular photoswitches using coupled cluster models

Autor: Hutcheson, Anders, Paul, Alexander Christian, Myhre, Rolf Heilemann, Koch, Henrik, Høyvik, Ida-Marie

Externí odkaz: https://hdl.handle.net/11250/3105199

Correlated natural transition orbitals for core excitation energies in multilevel coupled cluster models.

Autor: Høyvik, Ida-Marie, Myhre, Rolf Heilemann, Koch, Henrik

Publikováno v: Journal of Chemical Physics; 2017, Vol. 146 Issue 14, p1-6, 6p, 1 Color Photograph, 2 Diagrams, 6 Charts

Observation of Ultrafast Intersystem Crossing in Thymine by Extreme Ultraviolet Time-Resolved Photoelectron Spectroscopy

Autor: Wolf, Thomas J. A., Parrish, Robert M, Myhre, Rolf Heilemann, Martinez, Todd J., Koch, Henrik, Gühr, Marcus

Externí odkaz: http://hdl.handle.net/11250/2626449

The Dalton quantum chemistry program system

Autor: Aidas, Kestutis, Angeli, Celestino, Bak, Keld L., Bakken, Vebjørn, Bast, Radovan, Boman, Linus, Christiansen, Ove, Cimiraglia, Renzo, Coriani, Sonja, Dahle, Pål, Dalskov, Erik K., Ekström, Ulf Egil, Enevoldsen, Thomas, Eriksen, Janus J., Ettenhuber, Patrick, Fernández, Berta, Ferrighi, Lara, Fliegl, Heike, Frediani, Luca, Hald, Kasper, Halkier, Asger, Hattig, Christof, Heiberg, Hanne, Helgaker, Trygve, Hennum, Alf Christian, Hettema, Hinne, Hjertenæs, Eirik, Høst, Stine, Høyvik, Ida Marie, Iozzi, Maria Francesca, Jansik, Brannislav, Jensen, Hans-Jørgen Aa., Jonsson, Dan Johan, Jørgensen, Poul, Kauczor, Johanna, Kirpekar, Sheela, Kjærgaard, Thomas, Klopper, Wim, Knecht, Stefan, Kobayashi, Rika, Koch, Henrik, Kongsted, Jacob, Krapp, Andreas, Kristensen, Kasper, Ligabue, Andrea, Lutnæs, Ola B., Melo, Juan I., Mikkelsen, Kurt V., Myhre, Rolf Heilemann, Neiss, Christian, Nielsen, Christian B., Norman, Patrick, Olsen, Jeppe, Olsen, Jogvan Magnus H., Osted, Anders, Packer, Martin J., Pawlowski, Filip, Pedersen, Thomas Bondo, Provasi, Patricio F., Reine, Simen Sommerfelt, Rinkevicius, Zilvinas, Ruden, Torgeir A., Ruud, Kenneth, Rybkin, Vladimir V., Salek, Pawel, Samson, Claire C. M., Sanchez de Meras, Alfredo, Saue, Trond, Sauer, Stephan P. A., Schimmelpfennig, Bernd, Sneskov, Kristian, Steindal, Arnfinn Hykkerud, Sylvester-Hvid, Kristian O., Taylor, Peter R., Teale, Andrew M., Tellgren, Erik, Tew, David P., Thorvaldsen, Andreas J., Thøgersen, Lea, Vahtras, Olav, Watson, Mark A., Wilson, David J. D., Ziolkowski, Marcin, Ågren, Hans

Externí odkaz: http://hdl.handle.net/11250/2460191

Correlated natural transition orbitals for core excitation energies in multilevel coupled cluster models

Autor: Henrik Koch, Rolf H. Myhre, Ida-Marie Høyvik

Publikováno v: Journal of Chemical Physics

In this article, we present a black-box approach for the selection of orbital spaces when computing core excitation energies in the multilevel coupled cluster (MLCC) framework. Information available from the lower level of theory is used to generate

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::cd005b8c6bc69c8731ad8202ea720967
https://pubmed.ncbi.nlm.nih.gov/28411605