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