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[Segfault](https://github.com/dftbplus/dftbplus/issues/820) for transport only calculation.
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Running test case xTB/regtest-4/H2O-xtb-tc2-1.inp
(and QS/regtest-dm-ls-scf-3/H2O-dftb-tc2-1.inp and more)
an argument aliasing of matrix_x in dm_ls_scf_methods.F:1074
CALL dbcsr_multiply("N", "…
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Since DFTB/xTB are derived from semi-local DFT they don't include dispersion interactions by default. However, those are crucial for any larger systems, especially intramolecular NCIs like present in …
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# Description
Using the attached minimal working example, I get different results in step 2, when I use version 2.7.3 and 2.8.0 of plumed2. Note, the example is in Fortran, but it uses directly the…
aradi updated
2 years ago
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```
[root@localhost dftd4-3.3.0]# meson test -C _build --print-errorlogs
ninja: Entering directory `/wx/dftd4-3.3.0-source/dftd4-3.3.0/_build'
[1/50] Compiling Fortran object libdftd4.so.3.3.0.p/sr…
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MMTK is a python2-only module, and so it cannot be used as-is when MDANSE is rewritten in python 3. One way to handle this is to replace it with another module whose development is not ceased and work…
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**Describe the bug**
The contents of the file "dftb_pin.hsd" seem to change, even though the original file "dftb_in.hsd" stays the same.
Specifically, the option "EigenvectorsAsText = No" seems to s…
lvgee updated
2 years ago
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When running DFTB+ tools (including config generator), clear citations should be provided for the SKF files, both in the tool UI and included in the output files.
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From the input file obtained with the new version of the script, the one with the "restart-from-iter" option, the initial charges seem not to be correctly read by the program, even in the option ReadI…
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**Is your feature request related to a problem? Please describe.**
I'm interested in using xtb to run simulated annealing to generate the conformers that will be used for molecule mechanics force fie…