-
Hi RagnarB83,
I am testing an Oniom calculation with Orca+GFN2. However, I found that even though numcores were set to 16, Orca was still running in serial. Best regards.
```
from ash import *
…
quanp updated
2 weeks ago
-
Hi
I'm testing you code, but get this error:
```
npm run start xtb
> export-to-ghostfolio@0.18.2 start
> tsx ./src/manual.ts xtb
[i] Starting Export to Ghostfolio v0.18.2
[i] Restored 0…
-
I cloned xtb-python, installed all dependencies, including intel-mkl and others,
but still gettin this installation error:
~~~
milias@DESKTOP-7OTLCGO:~/work/software/xtb/xtb-python/.pip install .
De…
-
This is the general issue to track the next **xtb** release (6.7.2).
This release is intended to be the final **xtb** release based on the old infrastructure and is therefore expected to be as stable…
-
**Describe the bug**
xTB (ver 6.7.1) --ohess fails on NERSC (https://docs.nersc.gov/)
xTB --opt followed by --hess works properly
xTB --ohess works on my PC and Grace (https://docs.ycrc.yale.edu/c…
-
The conda-forge version of xtb 6.7.1 cannot run cpcm-x due to cpcm-x not being included.
`xtb geom.xyz --cpcmx water`
```
########################################################################…
-
In the manual, it is detailed that various software generate molden input files, however, I also need the output molden file after calculation for multiwfn analysis.
My current input file is written …
-
**Describe the bug**
Hello,
I am having an error intalling xtb. I am runing conda on windows.
````
(MetalDock) C:\Users\hgrac>pip install xtb
Collecting xtb
Using cached xtb-22.1.tar.gz (62 kB…
-
Description: When using the CPCM-X solvation model in xtb, I’ve encountered an issue where certain common solvents are not recognized by their abbreviations:
When specifying DMSO or THF as solvents, …
-
Maybe I don't know how to read, but it certainly seems like I put `xtb` in `NWCHEM_MODULES`, yet it's not recognized:
```
jehammond@oppenheimer:~/NWChem/github/src$ echo $NWCHEM_MODULES
smallqm moi…