Computational and Quantum Chemistry – Telegram
Computational and Quantum Chemistry
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A group dedicated to everything about theoretical and computational/quantum chemistry.
Please, write in English only. Keep on-topic. Be respectful always.
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xtb version 6.7.0 is available for download!

# New features
* CPCM-X in #838
* outer region saturation by in #848
* writing updated coord AND xtbopt.xyz during external driver optimization (including nicer printout) in #828
* Implement dipole moment in GFN-FF in #869
* Add "--tmcosmo" mode for writing .cosmo files with TM convention in #864
* Dimer Projection Method DIPRO for xtb in #856
* add CMake option INSTALL_MODULES in #921
* constrain all atoms in #928
* Periodic boundary conditions in GFN-FF in #929
* REVISED: Implementation of the density tight-binding (PTB) method by in #963
* Sandwich Potential in #930
* raman activities with adjustable wavelength and T in #967
* add Stale workflow in #972

https://github.com/grimme-lab/xtb/releases/tag/v6.7.0
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