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I am trying to write to disk the spin density for a free radical, but when I activate the spinpol option xtb won't do so. Here is my command line:
xtb --input xtb.inp --molden radicale_propile-opt.…
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**Describe the bug**
The `.CHRG` files is deleted during (de)protonation.
**To Reproduce**
Create a folder with `struc.xyz` and `.CHRG` (arbitrary charge) and run `crest struc.xyz --protonate` …
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I use python-API of xtb for optimizing a metal-oxide system(pbc), the code is following:
```python
from ase.optimize.lbfgs import LBFGS
slab = read('POSCAR.vasp', format='vasp')
slab.calc = XTB(…
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Hi Kiril,,
I was wondering if anything needs to be changed in "orca.sh" script before running?
I have placed "orca.sh" and sander input in the same directory and I am wondering which should I ru…
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### Describe the bug
Failed to run an optimization for a periodic cell by employing method GFN0-xTB with more than 2 adsorbed molecules within the MOF pore. The same run happens to show no error, and…
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### Is your feature request related to a problem? Please describe.
Is there a way to get CM5 charges instead of Mulliken charges from xtb-ase interface? Any help would be highly appreciated.
##…
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I have an application that will be running a lot of xtb calculations. I don't want my main output to be clogged with a lot of output from xtb itself but instead would like to write this information …
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**Describe the bug**
I'm writing some code that's doing automated exploration of chemical reaction space, using GFN2-xTB to optimise individual product molecules. On occasion, this involves running g…
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Reformat output for elapsed time information
1. Output should be consistent with the GES-comp-echem output format (INFO: | WARNING: | ERROR: ), i.e. INFO: Elapsed time for job ...
2. This kind of …
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Since we're going to use `AppVeyor` maybe we can automatically create `XTB` installer as well? It's is totally ok to use `XTB` in 'portable' mode, but it would be also really nice to have an option to…