qc2-ASE calculators
This section provides an overview on the use of qc2-ASE calculators. Most importantly, it includes instructions on how to implement our own qc2-ASE calculator and expand the set of quantum chemistry programs compatible with qc2.
This section provides an overview on the use of qc2-ASE calculators. Most importantly, it includes instructions on how to implement our own qc2-ASE calculator and expand the set of quantum chemistry programs compatible with qc2.