Package: scine-autocas
IntroductionSCINE autoCAS automates the crucial active-orbital-space selection step in multi-configurational calculations. Based on orbital entanglement
measures derived from an approximate DMRG wave function, it identifies all strongly correlated orbitals to be included in the active space
of a final, converged calculation. All steps can be carried out in a fully automated fashion.InstallationCurrently autoCAS can be installed via pip or manually with git and pip (see sections below).Basic RequirementsAutoCAS utilizes a couple of third-party packages, which are defined in therequirements.txt.All requirements are automatically installed by installing autoCAS over one of the following methods.pipPrerequisitespython3.6+InstallThis methods allows you to install the package via pip.pipinstallscine-autocasGit + pipPrerequisitesgitpython3.6+InstallThis methods requires you to first clone the repository and install the package over pip.gitclone<autocas-repo>cdautoCASpipinstall-rrequirements.txtpipinstall.Set up OpenMolcasUp to this pointOpenMolcasdoes not provide any way to call itself from a native Python interfaces.
Hence, autoCAS callsOpenMolcasdirectly overpymolcas. In order to do so, please set the environment
variableMOLCASpointing to thebuilddirectory.exportMOLCAS=/path/to/Molcas/buildQuickstartAfter installing autoCAS it can be started from the command line. To show all possible options, please run:python3-mscine_autocas-hFor example, autoCAS can be started by passing a valid XYZ file to it, and running all calculations with the corresponding defaults.python3-mscine_autocas-x<molecule.xyz>To pass a basis set, a different interface or enable the creation of entanglement diagrams
the following directives can be passed:python3-mscine_autocas--xyz_file<molecule.xyz>--basis_setcc-pvtz--plot--interfaceMolcasHowever we would strongly recommend providing a.yml-input file, to make calculations reproducible and
allowing higher customization of autoCAS.License and Copyright InformationAutoCAS is distributed under the BSD 3-clause “New” or “Revised” License. For more
license and copyright information, see the fileLICENSE.txtin the repository.How to CiteWhen publishing results obtained with the autoCAS program, please cite the corresponding
release as archived onZenodo(please use the DOI of
the respective release) and the following publications:Primary reference:
C. J. Stein and M. Reiher, “autoCAS: A Program for Fully Automated Multiconfigurational Calculations”,J. Comput. Chem.,2019,40, 2216-2226.Original presentation of the approach:
C. J. Stein and M. Reiher, “Automated Selection of Active Orbital Spaces””,J. Chem. Theory Comput.,2016,12, 1760.Automated active space selection with multi-reference perturbation theory:
C. J. Stein, V. von Burg and M. Reiher, “The Delicate Balance of Static and Dynamic Electron Correlation”,J. Chem. Theory Comput.,2016,12, 3764.Multi-configurational diagnostic:
C. J. Stein and M. Reiher, “Measuring Multi-Configurational Character by Orbital Entanglement”,Mol. Phys.,2017,115, 2110.Excited states and reaction paths:
C. J. Stein and M. Reiher, “Automated Identification of Relevant Frontier Orbitals for Chemical Compounds and Processes”,Chimia,2017,71, 170.Support and ContactIn case you should encounter problems or bugs, please write a short message toautocas@phys.chem.ethz.ch.