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I'm getting different solvation energies for water by using the xtb commandline interface and python interface.
Input:
```
3 …
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I'm using xtb2 through ORCA 5.0. I can't get the dipole moment to print in the output file. It is not located in any of the scratch files either.
My input and output file are attached.
[xtb2_inp…
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Dear developers,
Is there any plan to set wavefunction (orbital coef. from an old calculation) as an initial guess for the new one?
E.g. a customed geometry optimization/MD would need the wavefuncti…
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It could be very useful, for example when generating molecules from smiles, to add the posisbility of optimizing a structure with xtb this can be done as follows:
(see https://github.com/pgasparo/s…
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**Describe the bug**
If a system contains an odd number of electrons, xTB will automatically enforce a UHF calculation with one unpaired electron. However, this adjustment occurs without any warning,…
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I'm trying to create easyconfigs for the newest version of xtb on foss2023a. I got error when testing the easyconfigs on my local environment running "eb xtb-6.6.1-foss-2023a.eb --robot"
```
== 20…
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**Describe the issue**
Crest is capable of finding MECP's - is it possible to perform conformational sampling in excited states?
In the latter case, the excited determinants are used according to [[…
rgora updated
4 hours ago
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I was trying to run xtb --opt for a polymer molecule. But I keep getting errors after I submit the job. In the beginning, I suspect that I did not install xtb correctly, so I tested h2o.xyz, and the c…
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Seems like GFN2-xTB is hardcoded as method for the `xtb` interface:
https://github.com/ZimmermanGroup/pyGSM/blob/f1526ee73f8796a0871720857613789886e60886/pygsm/level_of_theories/xtb_lot.py#L41
B…
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Hi!
I noticed that in the CMakeLists.txt file Interprocedural Optimization (IPO, or Link-Lime Optimization (LTO)) is not presented for the project. I suggest to provide an option to enable it on sinc…