![[img]](https://epub.uni-regensburg.de/style/images/fileicons/application_pdf.png) | Lizenz: Creative Commons Namensnennung 4.0 International (6MB) |
- URN zum Zitieren dieses Dokuments:
- urn:nbn:de:bvb:355-epub-784714
- DOI zum Zitieren dieses Dokuments:
- 10.5283/epub.78471
Zusammenfassung
We introduce a family of all-electron Gaussian basis sets, augmented MOLOPT, optimized for excited-state calculations on large molecules. We generate these basis sets by augmenting existing STO-3G, STO-6G, and MOLOPT basis sets optimized for ground state energy calculations. The augmented MOLOPT basis sets achieve fast convergence of GW gaps and Bethe–Salpeter excitation energies, while ...
Nur für Besitzer und Autoren: Kontrollseite des Eintrags
Downloadstatistik