SIESTA input and output files for calculations on the S22 data set
This dataset is an archive that contains a complete set of SIESTA input and output files (including pseudopotentials) for calculations on the S22 data set. In particular, this archive contains results using the PBE and vdW-DF exchange-correlation functionals, for basis sets of varying size including...
| Main Authors: | , |
|---|---|
| Format: | Other |
| Language: | English |
| Published: |
2011
|
| Subjects: | |
| Online Access: | http://hdl.handle.net/20.500.11937/29040 |
| _version_ | 1848752696884985856 |
|---|---|
| author | Carter, Damien Rohl, Andrew |
| author_facet | Carter, Damien Rohl, Andrew |
| author_sort | Carter, Damien |
| building | Curtin Institutional Repository |
| collection | Online Access |
| description | This dataset is an archive that contains a complete set of SIESTA input and output files (including pseudopotentials) for calculations on the S22 data set. In particular, this archive contains results using the PBE and vdW-DF exchange-correlation functionals, for basis sets of varying size including DZ, DZP, TZP and TZP-L. The binding energy results from these calculations have been published in a manuscript by Carter and Rohl, in the Journal of Chemical Theory and Computation. |
| first_indexed | 2025-11-14T08:12:44Z |
| format | Other |
| id | curtin-20.500.11937-29040 |
| institution | Curtin University Malaysia |
| institution_category | Local University |
| language | English |
| last_indexed | 2025-11-14T08:12:44Z |
| publishDate | 2011 |
| recordtype | eprints |
| repository_type | Digital Repository |
| spelling | curtin-20.500.11937-290402020-07-13T01:38:08Z SIESTA input and output files for calculations on the S22 data set Carter, Damien Rohl, Andrew calixarenes DFT SIESTA vdW-DF This dataset is an archive that contains a complete set of SIESTA input and output files (including pseudopotentials) for calculations on the S22 data set. In particular, this archive contains results using the PBE and vdW-DF exchange-correlation functionals, for basis sets of varying size including DZ, DZP, TZP and TZP-L. The binding energy results from these calculations have been published in a manuscript by Carter and Rohl, in the Journal of Chemical Theory and Computation. 2011 Other http://hdl.handle.net/20.500.11937/29040 10.4225/06/4ED6B979EBEC4 en fulltext |
| spellingShingle | calixarenes DFT SIESTA vdW-DF Carter, Damien Rohl, Andrew SIESTA input and output files for calculations on the S22 data set |
| title | SIESTA input and output files for calculations on the S22 data set |
| title_full | SIESTA input and output files for calculations on the S22 data set |
| title_fullStr | SIESTA input and output files for calculations on the S22 data set |
| title_full_unstemmed | SIESTA input and output files for calculations on the S22 data set |
| title_short | SIESTA input and output files for calculations on the S22 data set |
| title_sort | siesta input and output files for calculations on the s22 data set |
| topic | calixarenes DFT SIESTA vdW-DF |
| url | http://hdl.handle.net/20.500.11937/29040 |