0 Datasets
0 Files
Get instant academic access to this publication’s datasets.
Yes. After verification, you can browse and download datasets at no cost. Some premium assets may require author approval.
Files are stored on encrypted storage. Access is restricted to verified users and all downloads are logged.
Yes, message the author after sign-up to request supplementary files or replication code.
Join 50,000+ researchers worldwide. Get instant access to peer-reviewed datasets, advanced analytics, and global collaboration tools.
✓ Immediate verification • ✓ Free institutional access • ✓ Global collaborationJoin our academic network to download verified datasets and collaborate with researchers worldwide.
Get Free AccessIn this work, a domain-based local pair natural orbital (DLPNO) version of the equation of motion coupled cluster theory with single and double excitations for ionization potentials (IP-EOM-CCSD) equations has been formulated and implemented. The method uses ground state localized occupied and pair natural virtual orbitals and applies the DLPNO machinery to arrive at a linear scaling implementation of the IP-EOM-CCSD method. The accuracy of the method is controllable using ground state truncation parameters. Using default thresholds, the method predicts ionization potential (IP) values with good accuracy (mean absolute error of 0.08 eV). We demonstrate that our code can be used to compute IP values for systems with more than 1000 atoms and 10 000 basis functions.
Achintya Kumar Dutta, Masaaki Saitow, Christoph Riplinger, Frank Neese, Róbert Izsák (2018). A near-linear scaling equation of motion coupled cluster method for ionized states. The Journal of Chemical Physics, 148(24), DOI: 10.1063/1.5029470.
Datasets shared by verified academics with rich metadata and previews.
Authors choose access levels; downloads are logged for transparency.
Students and faculty get instant access after verification.
Type
Article
Year
2018
Authors
5
Datasets
0
Total Files
0
Language
English
Journal
The Journal of Chemical Physics
DOI
10.1063/1.5029470
Access datasets from 50,000+ researchers worldwide with institutional verification.
Get Free Access
