Posts by Sebastian Ehlert

xtb version 6.5.0 released

We are happy to release a new version of xtb with exciting new features. First of all, we improved the user-friendliness of the error messages in the geometry reader by adopting our IO-library, which is already in wide use in dftd4, gcp and other projects. No more invalid input provided obscure error messages, but actual pointers on what went wrong with the input.

We also improved the capability of existing geometry readers to keep up to date with the parent programs, for example we now support the $eht charge=0 unpaired=0 line to set the system charge and number of unpaired electrons, which was added in a Turbomole 7.5. Furthermore, we are happy to have now support for QChem molecule files (.qchem), FHI-aims geometry inputs ( and QCSchema formatted JSON (.json).

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DFTB+ version 21.2 released

A new version of DFTB+ is now available with support for the xTB methods. Due to the integration in DFTB+ most of the features available for the DFTB Hamiltonian can be readily used with the xTB Hamiltonians as well, including periodic calculations with k-point sampling, geometry optimizations, molecular dynamics and frequency calculations. Both GFN1-xTB and GFN2-xTB are available for the DFTB+ version 21.2 at the moment.

Furthermore, we integrated parts the battle-proven rational function optimizer from xtb --opt into DFTB+ to allow fast and robust geometry optimizations both for molecular and periodic systems. Preliminary tests show an order of magnitude improvements in the convergence compared with the previous default (c.f. dftbplus#862).

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xtb version 6.4.1 released

We released a new version of xtb with a significantly improved memory footprint for large scale calculations and improved parallelisation for frequency calculations. The parallel evaluation of hessians with GFN-FF is now possible, overall we improved the stablility of the parallelisation which was slightly degraded in version 6.4.0. For xTB calculations the required OMP_STACKSIZE has been significantly reduced by restructuring the integral evaluation slightly.

Also, this version of xtb now supports the COSMO/CPCM solvation model using the ddPCM library.

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DFT-D4 version 3.2.0 released

We released a new version of DFT-D4 further expanding the functionality of the Python API and the integration with QCEngine and ASE. In this process we simplified the installation of the Python extension module which should now also be possible with pip. The DFT-D4 program can now also calculate pairwise resolved dispersion energies, both for the pairwise additive and pairwise non-additive contributions to the total dispersion energy.

Find the complete release notes here.

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