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I am attempting to run a .toml file with the pbqff program, but I am encountering an error. Here are the steps I followed:
1. Installed pbqff program.
2. Created a .toml file with the following co…
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Will DFTB+(https://dftbplus.org/about-dftb) be added to dpdata?
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Dear all,
I am trying to do calculations with spin-orbit coupling and spin polarization (using spin constants) for carbon nanostructures. The calculation ends at the parsing stage without printing …
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When I try to perform the TD-DFTB3 calculation for a molecule containing F, the following error appears.
RuntimeError: Triplet symmetry or Unrestricted TD-DFTB calculation requested, but some spin …
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All the excitation energies by me are vertical.
For GAMESS B3LYP optimized non-planar styrene, EOMCCSD(6-31+G*) gives /eV (8 states using symmetry A, macOS 2020R1 binarry, 6 states using the compile…
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Dear DFTB+ community,
I was wondering if you could help me with something? How can I enable open-shell systems calculations while using GFN2-xTB ?? I used this option,
```
SpinPolarisation = Co…
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**Describe the bug**
**To Reproduce**
**Expected behaviour**
**Additional context**
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investigate what parts of the code depend on the custom `mmtk` module released by the ILL (https://code.ill.fr/scientific-software/mmtk) that the MDANSE code currently requires. also gain an understan…
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I think there is a superfluous conversion from Angström to Bohr in the routine that prints the spline-table for DFTB runs:
https://github.com/Teoroo-CMC/CCS/blob/00a5244877d949ea93922d0d51506826bfc…
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**Describe the bug**
A clear and concise description of what the bug is.
I am trying to compute thermochemical properties using the thermo submodule; however, the program is not able to read the `…