Macs in Chemistry

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Both dftd4 and xtb are now on conda-forge

 

xtb - An extended tight-binding semi-empirical program package can now be installed using conda

The extended tight binding program provides the geometry, frequency and non-covalent interaction (GFN) parametrisations of the tight binding Hamiltonians GFN1-xTB (JCTC 2017) and GFN2-xTB (JCTC 2019) and a preliminary version of the new GFN0-xTB https://doi.org/10.26434/chemrxiv.8326202.v1. All parametrisations consistently cover the entire periodic system up to Z=86 and include a continuum solvation model (GBSA) for common solvents.

conda install -c conda-forge xtb

Or

conda install -c conda-forge/label/cf202003 xtb

The user guide is available online https://xtb-docs.readthedocs.io/en/latest/contents.html and the source code is on GitHub https://github.com/grimme-lab/xtb/

dftd4 - A generally applicable London dispersion correction

This program implements the D4 London dispersion correction for molecular and 3D periodic systems. DOI and DOI.

conda install -c conda-forge dftd4

Or

conda install -c conda-forge/label/cf202003 dftd4

The source code is available on GitHub https://github.com/dftd4/dftd4 and includes build instructions and example usage.

To compile this version requires

  • gfortran (8.2.1) or ifort (17.0.7 or 18.0.3) compiler
  • meson (0.49.0) and ninja (1.8.2) as build system
  • asciidoc (8.6.10) to build the man-page


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