COLUMBUS─An Efficient and General Program Package for Ground and Excited State Computations Including Spin–Orbit Couplings and Dynamics
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| Titel: | COLUMBUS─An Efficient and General Program Package for Ground and Excited State Computations Including Spin–Orbit Couplings and Dynamics |
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| Autoren: | Plasser, Felix, Lischka, Hans, Shepard, Ron, Szalay, Péter, Pitzer, Russell, Alves, Rodolpho, Aquino, Adelia, Autschbach, Jochen, Barbatti, Mario, Carvalho, Jhonatas, Chagas, Julio, González, Leticia, Hansen, Andreas, Jayee, Bhumika, Kertesz, Miklos, Machado, Francisco, Matsika, Spiridoula, Do Monte, Silmar, Mukherjee, Saikat, Nachtigallová, Dana, Nieman, Reed, Oliveira, Vytor, Oppel, Markus, Parish, Carol, Pittner, Jiri, F. dos Santos, Luan, Scrinzi, Armin, Sit, Mahesh, Spada, Rene, Thodika, Mushir, Valente, Daniel, Vázquez-Mayagoitia, Álvaro, Ventura, Elizete, Westermayr, Julia, Zaichenko, Aleksandr, Zhang, Zhiyong |
| Weitere Verfasser: | BARBATTI, Mario |
| Quelle: | J Phys Chem A |
| Verlagsinformationen: | American Chemical Society (ACS), 2025. |
| Publikationsjahr: | 2025 |
| Schlagwörter: | [CHIM.THEO] Chemical Sciences/Theoretical and/or physical chemistry, 104022 Theoretical chemistry, 104022 Theoretische Chemie, 104017 Physical chemistry, 104017 Physikalische Chemie, Article |
| Beschreibung: | The COLUMBUS program system provides the tools for performing high-level multireference (MR) computations, including the multireference configuration interaction (MRCI) method and its multireference averaged quadratic coupled cluster (MR-AQCC) extension, allowing computations on a wide range of fascinating atomic and molecular systems, including the treatment of open-shells and complicated excited state phenomena. The inclusion of spin–orbit coupling (SOC) directly within the MRCI step enables the description of systems containing heavy elements, such as lanthanides and actinides, whose properties are strongly influenced by SOC. Analytic energy gradients and nonadiabatic couplings at the correlated MRCI level provide the foundation for a variety of dynamics studies, giving insight into ultrafast photochemistry. New and ongoing method developments in COLUMBUS include the computation of spin densities, improved descriptions of ionic states, enhancements to the AQCC method, and the porting of COLUMBUS to graphical processing units (GPUs). New external interfaces enable an enhanced description of electronic resonances and molecules in strong laser fields. This work highlights these new developments while providing a detailed account of the diverse applications of COLUMBUS in recent years. |
| Publikationsart: | Article Other literature type |
| Dateibeschreibung: | application/pdf |
| Sprache: | English |
| ISSN: | 1520-5215 1089-5639 |
| DOI: | 10.1021/acs.jpca.5c02047 |
| Zugangs-URL: | https://ucrisportal.univie.ac.at/de/publications/b1d8256a-9fe2-4522-8c6b-f57469271746 https://doi.org/10.1021/acs.jpca.5c02047 |
| Rights: | CC BY URL: http://creativecommons.org/licenses/by/4.0/This article is licensed under CC-BY 4.0 |
| Dokumentencode: | edsair.doi.dedup.....a0e98ac046c5144784757e0b4dd6a1ee |
| Datenbank: | OpenAIRE |
Nájsť tento článok vo Web of Science | Abstract: | The COLUMBUS program system provides the tools for performing high-level multireference (MR) computations, including the multireference configuration interaction (MRCI) method and its multireference averaged quadratic coupled cluster (MR-AQCC) extension, allowing computations on a wide range of fascinating atomic and molecular systems, including the treatment of open-shells and complicated excited state phenomena. The inclusion of spin–orbit coupling (SOC) directly within the MRCI step enables the description of systems containing heavy elements, such as lanthanides and actinides, whose properties are strongly influenced by SOC. Analytic energy gradients and nonadiabatic couplings at the correlated MRCI level provide the foundation for a variety of dynamics studies, giving insight into ultrafast photochemistry. New and ongoing method developments in COLUMBUS include the computation of spin densities, improved descriptions of ionic states, enhancements to the AQCC method, and the porting of COLUMBUS to graphical processing units (GPUs). New external interfaces enable an enhanced description of electronic resonances and molecules in strong laser fields. This work highlights these new developments while providing a detailed account of the diverse applications of COLUMBUS in recent years. |
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| ISSN: | 15205215 10895639 |
| DOI: | 10.1021/acs.jpca.5c02047 |