Coupled-cluster in real space: 2. CC2 excited states using multiresolution analysis
- We report a first quantized approach to calculate approximate coupled-cluster singles and doubles CC2 excitation energies in real space. The cluster functions are directly represented on an adaptive grid using multiresolution analysis. Virtual orbitals are neither calculated nor needed in this approach. The nuclear and electronic cusps are taken into account explicitly regularizing the corresponding equations exactly. First calculations on small molecules are in excellent agreement with the best available LCAO results.
| Author: | Jakob S. KottmannORCiDGND, Florian A. Bischoff |
|---|---|
| Frontdoor URL | https://opus.bibliothek.uni-augsburg.de/opus4/101911 |
| ISSN: | 1549-9618OPAC |
| ISSN: | 1549-9626OPAC |
| Parent Title (English): | Journal of Chemical Theory and Computation |
| Publisher: | American Chemical Society (ACS) |
| Place of publication: | Washington, DC |
| Type: | Article |
| Language: | English |
| Year of first Publication: | 2017 |
| Release Date: | 2023/02/14 |
| Tag: | Physical and Theoretical Chemistry; Computer Science Applications |
| Volume: | 13 |
| Issue: | 12 |
| First Page: | 5956 |
| Last Page: | 5965 |
| DOI: | https://doi.org/10.1021/acs.jctc.7b00695 |
| Institutes: | Fakultät für Angewandte Informatik |
| Fakultät für Angewandte Informatik / Institut für Informatik | |
| Fakultät für Angewandte Informatik / Institut für Informatik / Professur für Quantenalgorithmik |
