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Segfaults in `v3.0.2` but not `v3.0.1`
**To Reproduce**
```
2
H₂
H 0 0 0
H 0 0 1
```
`crest geom.xyz --ohess` or `crest geom.xyz --numhess`
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XTB's MTD calculation is very powerful, especially Nanoreactor, because it can quickly respond to some large models. Examples of MTDs (such as Figure 6-11) in the literature (DOI: 10.1021 / acs.jctc.9…
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Dear authors, I have met a bug when computing the electron density given the grid box. My xtb.inp file is:
$cube
step=0.944863
boff=9.448630
$end
$write
density=true
spin dens…
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**Describe the bug**
When running the following command:
```bash
xtb mol.mol --ohess
```
a crash will occur in the section "Thermodynamic Functions" with the following error:
```bash
*** stack …
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Dear aspuru-guzik-group,
I used your xtb-gaussian script to calculate the transition states and it works perfectly. Thanks for the nice work.
Now I would have liked to use it to perform two layers O…
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### Is your feature request related to a problem? Please describe.
I'm interested in integrating the xTB into a package for the automatic procedure and it would be good if one could do a geometry opt…
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**Is your feature request related to a problem? Please describe.**
It seems to me that the xtb4stda development has almost stopped, even though the original xTB program has received multiple crucial …
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Attempting to do geometry optimization using xtb with orca , for example as part of crenso with the -l1opt option, fails, with indications that the optimisation is not converged for any conformer; log…
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Hello:
Outstanding work. Congratulations on your publications!
If you have not seen, I would like to direct your attention to the
[https://github.com/grimme-lab/xtb/releases/tag/v6.7.0](url)
…
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Dear All,
I was wondering as to whether is ot possible to combine the single-point-hessian (SPH) method implemented in xtb with a decent DFT methodology (which obviously isn't implemented in xtb). …
acd81 updated
2 years ago