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**Issue**: having more than one instance of "vdw 0.0 0.0" in key files results in non-bonded term evaluating to NaN.
Example with DFTB+ is attached.
[example.tar.gz](https://github.com/Molecolab-P…
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**Describe the bug**
I'm trying to obtain the Raman and the IR spectra using dftb+, specifically, xTB methods . When I run the program I obtain:
**ERROR!
-> Invalid Hamiltonian
Path: dftbplusinpu…
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**Describe the bug**
Setting
```
RangeSeparated = None {}
```
in the `Hamiltonian` block triggers
* an error message about non-rs SK-files, when used with conventional SK-files
* an error mes…
aradi updated
4 months ago
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Dear developers,
I'm trying to use the TD-DFT module but I get the following error: "This DFTB+ binary has been compiled without support for linear response calculations using the ARPACK/ngARPACK l…
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I was wondering if in the current implementation of DFTB+ is possible to get Raman spectra in periodic systems
?
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Hi, I am trying to install DFTB+ with mpich via `conda` on the Ubuntu 22.04 OS.
Here are my commands. I first create an new environment, named ‘’science‘’
```python
conda create -n scienv python=…
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### Description
The compiler flags used by fpm when building with the Intel oneAPI compiler prevent the successful build of MPI-parallelized code using IntelMPI.
To reproduce:
Create a standard f…
aradi updated
2 months ago
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Hello,
Thank you for your great work with OpenBabel!
- [x] I believe this to be a bug with Open Babel
## Environment Information
Open Babel version: 3.1.1
Operating system and version: Win…
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**Describe the bug**
!!! [common] AtomParameters/ra:
Mismatch between specified total charge and occupations (0.00000000 vs. 2.00000000)
**To Reproduce**
Ra {
AtomConfig {
Atomic…
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Hi,
I am trying to plot the band structure of Si bulk. I have written a Python script to call dftb+ to calculate the band structure but it is failing to compute. I got the following error:
File …