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We are currently working on the implementation of ddX into our [tblite](https://github.com/tblite/tblite) and [xTB](https://github.com/grimme-lab/xtb) program packages.
As the [meson](https://github.…
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**Describe the bug**
xTB 6.7.0 fails 4 test cases (`10 - xtb/gfn1`, `11 - xtb-gfn2`, `13 - xtb/hessian` and `17 - xtb/oniom`) with large numerical deviations.
Building with:
* tblite, commit …
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Is it possible to calculate the energies if we don't have access to ORCA? I see on esnuel.org website that the energies may be calculated only using xTB. Trying to replicate the same energies launched…
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I was trying to install xtb software on Debian 11 WSL on Windows 10 by following the instrcutions at the link https://xtb-docs.readthedocs.io/en/latest/setup.html. After **conda install xtb** command,…
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**Describe the bug**
If a `xtb` calculation is done with `export XTBPATH` (to the corresponding `xtb` source directory), the optimized structure differs from the optimized geometry without the enviro…
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Because we can trade cryptos in almost all Forex Brokers now, maybe its good idea to add some Forex Brokers in this library. For example Oanda , FXCM etc..
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Can you offer the source code
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I am currently using your code to build models with hydride ligands. I noticed that the 'relax' parameter is set to 'False' when hydrides are detected as SMILES (in io_process_input.py, lines 427 and …
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Received the following error when `force constant` in `xtbinput`:
```
file present.
content of the constraining file (sorted):
> $constrain
> force constant=2
> distance: 2, 3, auto
Fo…
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Initially I optimised the structure with xtb using
xtb psu_u_stack.xyz --opt extreme --gfn 2 --alpb water --chrg -1 --uhf 1
then I took the optimised xtbopt.xyz to run crest using:
crest --gfn2 -…