Download of Slater-Koster files
Below you find the tables with the actual versions of the available Slater-Koster files. The first column of each table contains the name of the set, which should be used, when referring to it. The third column contains the list of the elements in that set. Hyphenation of elements (A-B-C) means that all possible combinations of SK files within this set are available in the repository, although not necessarily under the same tag. In this case the second column (required field) shows the location of the rest. The last column contains a short description of the set. For a more detailed description and for download click on the name of the set.
Please note, that unless explicitely indicated, the sets are usually not compatible to each other. Therefore, the parameter files from two sets should not be mixed (although your program may not even notice the incompatibility of the files used).
For you convenience, you may also download all publicly available SK-sets together within one archive.
General purpose parameter sets
These sets were created to have a good performance over a wide range of elements and over a wide range of applications. They have been thoroughly tested for a broad range of systems. However, if you intend to use them for systems very different from those included in the tests, please evaluate the sets first.
| Name | Requires | Elements | Short description |
|---|---|---|---|
| 3ob | Br-C-Ca-Cl-F-H-I-K-Mg-N-Na-O-P-S-Zn | DFTB3 files for bio and organic molecules | |
| matsci | Al-O-H | Al-Si-O-H | Cu-Si-Al-Na-O-H | Ti-P-O-N-C-H | O-N-C-B-H | Al-O-C-H | Si-P-N-O-C-H | Collection of some sets used for various problems in materials science. (For some of the interactions no published tests available!) | |
| mio | H - C - N - O - S - P | SCC files for bio or organic molecules | |
| ob2 | H-C-N-O | Long range corrected parameterization for bio and organic molecules | |
| pbc | Si - F - O - N - C - H | Fe | SCC files for solids and surfaces |
Specific purpose parameter sets
These sets were created for a special purpose, usually tuned to reproduce specific properties of selected systems, mostly containing only a few different type of elements. Their performance for those systems and properties might be better as of the generic purpose sets (very often the general purpose sets do not even include those interactions). They may, however, eventually yield poor results for other systems and they usually lack an overall test over a broad range of systems. Please make sure, that you are evaluating those sets before using them for something different from the systems and properties they were created for.
| Name | Requires | Elements | Short description |
|---|---|---|---|
| 3ob:freq | 3ob | C-C|C-N|C-O | modified 3ob-parameters for vibrational frequencies |
| 3ob:hhmod | 3ob | H-H | modified H-H for 3ob (for H2) |
| 3ob:nhmod | 3ob | N-H | modified N-H for 3ob (improves sp3-N proton affinities) |
| 3ob:ophyd | 3ob | O-P | modified O-P for 3ob (improves description of pentavalent Phosphorus species) |
| auorg | mio | Au - Au,H,C,N,O,S | gold-thiolate compounds |
| auorgap | mio, auorg | Au - Au,H,C,N,O,S,P | extension of auorg with P |
| borg | mio | B-H | boron systems (solids and molecules) |
| chalc | mio | As-S-H | Chalcogenide glasses. |
| halorg | mio | (F,Cl,Br,I)-(C,N,O,H) | Halogens |
| hyb | mio | Ag - O - C - H | Ga - As - S - H | Ga - S - O - C - H | Ag - Si | As - Si | Ga - Si | S - Si | SCC for organic/inorganic hybrid systems. (For some of the interactions no published tests available!) |
| magsil | matsci | Mg - Si,O,H,Mg | Chrisotyle nanotubes |
| miomod:hh | mio | H-H | Modified H-H for mio (for H2) |
| miomod:nh | mio | N-H | Modifed N-H for mio (for better N-H binding energies) |
| siband | Si-O-H | Electronic parameters for accurate silicon and silicon dioxide band structures | |
| tiorg | mio | Ti-Ti | Ti - (C, H, N, O, S) | Ti bulk, TiO2 bulk, TiO2 surfaces, TiO2 with organic molecules. |
| trans3d | mio | (Sc,Ti,Fe,Co,Ni) - (H,C,N,O) | Sc - Sc | Ti - Ti | Fe - Fe | Co - Co | Ni - Ni | Transition metal elements in biological systems. |
| rare | - | Eu-Ga-N | Rare earths LDA+U (with DFTB+ only). |
| znorg | mio | Zn-Zn | Zn - (C,H,N,O,S) | Zn bulk, ZnO bulk, ZnO surfaces, ZnO with organic molecules. |
Spin-Orbit constants
The following file contains the spin-orbit parameters from Jha, G.; Heine, T.; DFTB Parameters for the Periodic Table: Part III, Spin-Orbit Coupling. Journal of Chemical Theory and Computation 18 , 4472 (2022).