Software
critic2 – Our “swiss army” software tool. Use this for:
- converting between file formats and writing input for electronic structure codes starting from molecular or crystal geometries (.cif, .res, .xyz)
- extracting single molecules, dimers, trimers, etc. from a crystal structure
- comparing crystal structures with each other, and with experimental PXRD patterns
- operations on cube files and plotting results on a line or plane
- QTAIM analysis, including Bader charges and delocalization indices
- much more
Also, see here VC-PWDF_Manual-v2.pdf for a manual describing the use of our variable-cell powder difference (VC-PWDF) method within critic2, along with a script vc-xpwdf-plot.sh for plotting overlays of simulated and experimental PXRD patterns.
postg – Allows use of the XDM dispersion model with the Gaussian quantum-chemistry package.
nciplot – Allows generation of NCI and ELF cube files from a wavefunction (.wfn, .wfx) file.
escher – A set of octave routines for generating pretty images of molecular and crystal structures.
bicrystal – Use this to build incommensurate structures of layered materials.
Reference data for selected benchmark sets can be found here: refdata
XDM damping parameters for use with selected electronic structure packages can be found in the postg distribution. A subset of these is shown here:
Quantum ESPRESSO
| Functional | Basis | a1 | a2 (Å) |
|---|---|---|---|
| B86bPBE | PAW | 0.6512 | 1.4633 |
| PBE | PAW | 0.3275 | 2.7673 |
FHI-aims
| Functional | Basis | a1 | a2 (Å) |
|---|---|---|---|
| PBE | lightdense | 0.3308 | 2.9589 |
| HSE06 | lightdense | 0.1652 | 3.5942 |
| PBE0 | lightdense | 0.1852 | 3.5044 |
| B86bPBE | lightdense | 0.6913 | 1.5747 |
| B86bPBE-25 | lightdense | 0.4639 | 2.4079 |
| B86bPBE-50 | lightdense | 0.0565 | 3.9271 |
| PBE | intermediate | 0.2880 | 3.0439 |
| HSE06 | intermediate | 0.0362 | 3.9392 |
| PBE0 | intermediate | 0.0288 | 3.9293 |
| B86bPBE | intermediate | 0.5575 | 1.9272 |
| B86bPBE-25 | intermediate | 0.1624 | 3.2667 |
| B86bPBE-50 | intermediate | 0.0000 | 4.0214 |
| PBE | tight | 0.5120 | 2.2592 |
| HSE06 | tight | 0.4521 | 2.4806 |
| PBE0 | tight | 0.4710 | 2.3857 |
| B86bPBE | tight | 0.8983 | 0.7866 |
| B86bPBE-25 | tight | 0.7268 | 1.3825 |
| B86bPBE-50 | tight | 0.5898 | 1.9070 |
Gaussian
| Functional | Basis | a1 | a2 (Å) |
|---|---|---|---|
| PBE0 | aug-cc-pVTZ | 0.4186 | 2.6791 |
| B3LYP | aug-cc-pVTZ | 0.6356 | 1.5119 |
| LC-wPBE | aug-cc-pVTZ | 1.0149 | 0.6755 |
| B3LYP | 6-311+G(2d,2p) | 0.4376 | 2.1607 |
| LC-wPBE | 6-311+G(2d,2p) | 0.5313 | 2.2665 |
| B3LYP | Mixed DZ | 0.0000 | 3.7737 |
| LC-wPBE | Mixed DZ | 0.6889 | 1.9452 |
Mixed DZ indicates 6-31G* for H, B, C, and Si and 6-31+G* for all other elements.