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I have run xtb-gaussian on an open shell molecule with a scale factor set for frozen atoms in gaussian optimization, in the xtb output file there is no imaginary frequency but in gaussian output there…
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Running QCD on a neutral molecule with water and GFN-FF and ALPB:water seems to fail with the final lines of the output looking like:
```
Size E De Detot Density Eato…
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Dear professors
Can XTB develop a interface with GRRM, using the speed of XTB will greatly improve the calculation efficiency. Thanks
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Xtb has an efficient [C library interface](https://xtb-docs.readthedocs.io/en/latest/capi.html). If we can interfacing it through direct function calls, we can bypass communications to the QM engine u…
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Maybe a fringe problem, but it is a problem when I want to open URL in WebAPI generated from fetch XML.
Sample query:
```
https://jonasspace.crm4.dynamics.com/api/data/v9.2/contacts?$select=fulln…
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Two reasons for a separate button:
1. Decouple xtb optimization from SmilesWidget. Can be useful for preoptimizing uploaded molecules as well!
2. xtb optimization can be slow so users need to be a…
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**Is your feature request related to a problem? Please describe.**
The [deprecation](https://community.intel.com/t5/Blogs/Tech-Innovation/Tools/Deprecation-of-The-Intel-Fortran-Compiler-Classic-ifort…
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Currently we use xtb 6.3.3
If we are to update to 6.6.0 we need to modify our `mol.sdf` files into the correct format for xtb 6.6.0 to calculate and return `normal termination`
Here is an exampl…
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Dear all,
I might be wrong, but I have just updated to the 3.0.2 version of crest, and somehow the parsing of flags arguments from toml file is misteriously not working now. I use the --cinp flag b…
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[XTB.txt](https://github.com/grimme-lab/xtb/files/15232041/XTB.txt)
[1KF1_optimization_Marc.txt](https://github.com/grimme-lab/xtb/files/15232043/1KF1_optimization_Marc.txt)
[1KF1_Na+.txt](https://g…