autoCAS
autoCAS is a graphical user interface for the automated identification and selection of statically correlated orbitals in multi-configurational calculations. The analysis is based on orbital entanglement measures from a density-matrix renormalization group (DMRG) calculation in a predefined orbital basis. Based on these measures, a final active orbital space is selected and the orbitals are converged in a DMRG-SCF or CASSCF calculation.
autoCAS interfaces our QCMaquis DMRG program and the openMolcas suite of ab initio programs. See the autoCAS manual for detailed information about available features, hints on installation and setup and typical workflows for some common application scenarios.
In order to download autoCAS please visit the SCINE web page.
For publications containing results obtained with the autoCAS program, we kindly request you to cite the following publications:
- Primary reference for autoCAS 2.1.0:
M. Bensberg, M. Mörchen, C. J. Stein, J. P. Unsleber, T. Weymuth, M. Reiher, "external pageqcscine/autocas: Release 2.1.0 (Version 2.1.0)", Zenodo, 2023. - Primary reference for autoCAS 1.0.0:
C. J. Stein, M. Reiher, "external pageautoCAS: A Program for Fully Automated Multiconfigurational Calculations", J. Comp. Chem., 2019, 40, 2216.
- Concept and details on the selection protocol:
C. J. Stein and M. Reiher, “external pageAutomated Selection of Active Orbital Spaces”, J. Chem. Theory Comput., 2016, 12, 1760. - Automatically selected active spaces and dynamic correlation:
C. J. Stein, V. von Burg and M. Reiher, "external pageThe Delicate Balance of Static and Dynamic Electron Correlation", J. Chem. Theory Comput., 2016, 12, 3764. - Multi-configurational diagnostic Zs(1):
C. J. Stein and M. Reiher, "external pageMeasuring Multi-Configurational Character by Orbital Entanglement", Mol. Phys., 2017, 115, 2110.
- Extended protocols for excited states and reaction coordinates:
C. J. Stein and M. Reiher, "external pageAutomated Identification of Relevant Frontier Orbitals for Chemical Compounds and Processes", Chimia, 2017, 71, 170. (external pagearXiv: 1702.00450)