• linux-64 v0.8.4

conda install

To install this package run one of the following:
conda install entos::qcore-boost-1.72.0
conda install entos/label/rdkit-compat::qcore-boost-1.72.0

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Entos Qcore is a powerful suite of electronic structure and dynamics tools, built on cutting-edge quantum embedding

We recommend installing using the conda-forge channel for the dependencies:

conda install qcore -c entos -c conda-forge

This version is for Academic use only. After installation, each user will be asked to read the Software License Agreement to generate a unique token:

qcore --academic-license

Once generated, entos can then be run:

qcore -s "xtb(structure(molecule=water))"

qcore -s "dft(structure(molecule=water) ao='Def2-SVP' xc=PBE)"

You can find the Qcore user manual here: https://www.entos.info/manual