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Hello, developers
There is an issue for spin constants.
The values are different from the dftb+ manual and dftb.org site.
For mio set, the value of W_dd for S is -0.080 in the manual and -3.159…
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DFTB can undermine alpha, beta and gamma significanlty , which may cause large discrepancies when compared with experimental data or results from other methods in GAMESS.
Very Best Regards!
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Hello,
I run a variable-cell optimization of a high-energy molecular crystal, beta-HMX, with CP2K 9.1 and DFTB+ 21.2, both using GFN1-xTB, which includes D3(BJ) correction. To compare apples to app…
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Example:
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I am not sure if this is the right place to pose my question, but if not you might guide me to the correct place.
I would like to use the `qdpi` model to try to run some dynamics using `openmm`. I…
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Following [this page in the manual](https://aoterodelaroza.github.io/critic2/manual/cpsearch/#c2-cpreport), I'm trying to write a VMD session file using the CPREPORT keyword (see [input.cri.txt](https…
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# Description
The calculator crashes when reading the attached parameterization file. According to my information, it was generated by the chimes_lsq tool excluding the H-H interaction.
# How to…
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Hi,
Thanks for providing this tool! I noticed that the link to download example structures appears to be down:
https://github.com/aoterodelaroza/critic2/blob/b4f7a8987ac0fb5226c5cbe77360336a2…
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When installing DFTB+ 22.2 with conda via `conda install -c conda-forge dftbplus`, I get the following when I try to run an xTB calculation. What is the recommended way for building DFTB+ via Conda wi…
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*DFTBPLUS version is 21.2.*
*Problem:*
The calculation randomly stops and idles using 1 core without any error, warning or other kind of output.
The system is ruffly 800 atoms large and the calcu…