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QCxMS version 5.1.2 released

This new update of the QCxMS program is linked against the AVX2 processor extension for increased performance. CID and EI runmode changes and bugfixes are implemented. The local run-script pqcxms was re-written and now performs better for parallel calculations.

For a detailed description of all changes, check out the GitHub repository.

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QCxMS version 5.1.0 released

This new update of the QCxMS program changes the way xtb is used inside the code. Instead of a standalone implementation of xtb version 5.8.1 in the source code, we switched to using the tblite library, which allows updates to the latest version of xtb. This, in return, leads to a significant increase in the computational speed of calculations done with the GFNn-xTB methods, while keeping the code independent from third party software.

Furthermore, the PlotMS program has been updated as well.

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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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QCxMS version 5.0.3 released

Recently, we released the QCxMS program for calculating EI and CID mass spectra using molecular dynamics. The project moved to GitHub under the @qcxms namespace and will soon become an open source project, as soon as all major bugs are fixed.

In this second update, we have started to update the output information provided by the program and especially the cid module and improved the way the automated general run-type of the CID module detemines the number of collisions. This in turn leads to a greater number of collisions in the simulation than in the versions before.

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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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