Calculated structures and energies of molecular crystals using dispersion corrected density functionals
Input, output and pseudopotential files for SIESTA and Quantum ESPRESSO calculations of the structures and energies of the S22 reference set of molecular complexes, the C21 and C19RT reference sets of molecular crystals and the the monosaccharides with experimentally determined crystal structures....
| Main Authors: | , |
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| Format: | Other |
| Language: | English |
| Published: |
2014
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| Subjects: | |
| Online Access: | http://hdl.handle.net/20.500.11937/3591 |
| _version_ | 1848744273158078464 |
|---|---|
| author | Carter, Damien Rohl, Andrew |
| author_facet | Carter, Damien Rohl, Andrew |
| author_sort | Carter, Damien |
| building | Curtin Institutional Repository |
| collection | Online Access |
| description | Input, output and pseudopotential files for SIESTA and Quantum ESPRESSO calculations of the structures and energies of the S22 reference set of molecular complexes, the C21 and C19RT reference sets of molecular crystals and the the monosaccharides with experimentally determined crystal structures. The calculations utilise the vdW-DF, vdW-DF2 and XDM functionals with both small and large basis sets. |
| first_indexed | 2025-11-14T05:58:50Z |
| format | Other |
| id | curtin-20.500.11937-3591 |
| institution | Curtin University Malaysia |
| institution_category | Local University |
| language | English |
| last_indexed | 2025-11-14T05:58:50Z |
| publishDate | 2014 |
| recordtype | eprints |
| repository_type | Digital Repository |
| spelling | curtin-20.500.11937-35912020-07-13T01:09:40Z Calculated structures and energies of molecular crystals using dispersion corrected density functionals Carter, Damien Rohl, Andrew Theoretical and Computational Chemistry Input, output and pseudopotential files for SIESTA and Quantum ESPRESSO calculations of the structures and energies of the S22 reference set of molecular complexes, the C21 and C19RT reference sets of molecular crystals and the the monosaccharides with experimentally determined crystal structures. The calculations utilise the vdW-DF, vdW-DF2 and XDM functionals with both small and large basis sets. 2014 Other http://hdl.handle.net/20.500.11937/3591 10.4225/06/4ED6B979EBFD5 en fulltext |
| spellingShingle | Theoretical and Computational Chemistry Carter, Damien Rohl, Andrew Calculated structures and energies of molecular crystals using dispersion corrected density functionals |
| title | Calculated structures and energies of molecular crystals using dispersion corrected density functionals |
| title_full | Calculated structures and energies of molecular crystals using dispersion corrected density functionals |
| title_fullStr | Calculated structures and energies of molecular crystals using dispersion corrected density functionals |
| title_full_unstemmed | Calculated structures and energies of molecular crystals using dispersion corrected density functionals |
| title_short | Calculated structures and energies of molecular crystals using dispersion corrected density functionals |
| title_sort | calculated structures and energies of molecular crystals using dispersion corrected density functionals |
| topic | Theoretical and Computational Chemistry |
| url | http://hdl.handle.net/20.500.11937/3591 |