The performance of Dunning, Jensen, and Karlsruhe basis sets on computing relative energies and geometries
| Document Type: | Article |
|---|---|
| Language: | English |
| Author: | Karl N. Kirschner, Dirk Reith, Wolfgang Heiden |
| Parent Title (English): | Soft Materials |
| Volume: | 18 |
| Issue: | 2-3 |
| Number of pages: | 15 |
| First Page: | 200 |
| Last Page: | 214 |
| ISSN: | 1539-445X |
| DOI: | https://doi.org/10.1080/1539445x.2020.1714656 |
| Publisher: | Informa UK |
| Date of first publication: | 2020/02/11 |
| Funding Information: | Computer hardware was supported by the Federal Ministry for Education and Research and by the Ministry for Innovation, Science, Research, and Technology of the state Northrhine-Westfalia (research grant 13FH156IN6). |
| Keyword: | Basis set; complete basis set limit; mp2; propan-2-ol; water dimer |
| Departments, institutes and facilities: | Fachbereich Informatik |
| Fachbereich Ingenieurwissenschaften und Kommunikation | |
| Institut für Technik, Ressourcenschonung und Energieeffizienz (TREE) | |
| Institut für funktionale Gen-Analytik (IFGA) | |
| Projects: | EI-HPC - Enabling Infrastructure for HPC-Applications (DE/BMBF/13FH156IN6) |
| Dewey Decimal Classification (DDC): | 5 Naturwissenschaften und Mathematik / 54 Chemie / 540 Chemie und zugeordnete Wissenschaften |
| Fields of research: | Institut für Technik, Ressourcenschonung und Energieeffizienz (TREE) / Forschungsfeld Modellbildung und Simulation |
| Institut für Technik, Ressourcenschonung und Energieeffizienz (TREE) / Arbeitsgruppe Computational Chemistry | |
| Entry in this database: | 2020/02/13 |
