Overview

qcop enables standardized operation of dozens of Quantum Chemistry programs including TeraChem, Psi4, rdkit, ORCA, MolPro, geomeTRIC, CREST, xtb, CFOUR, QCore, GAMESS, MRChem, NWChem, Q-Chem, Turbomole, MOPAC and more using qcio standardized data structures and a common pattern for running programs. qcop uses Adapters to operate QC programs in a standardized way. Program Adapters are listed to the left.

qcop does not standardize keywords across programs, so for detailed instructions on program options and keywords please consult the documentation for each individual program. qcop will pass these options/keywords through to the respective program.

This section contains details about how qcop's adapters for each program work and any details that might influence how you use a given program. Supported programs not listed on the left are supported via QCEngine which provides an adapter for numerous additional programs.

Special keywords that control the program for a particular program will be listed in the compute_results() method for each adapter.