Published September 26, 2025
| Version 3.0.0
Software
Open
qcscine/autocas: Release 3.0.0
Creators
- 1. Department of Chemistry and Applied Biosciences, ETH Zurich
Description
Changes:
- Updated the interface to Serenity to be compatible with Serenity 1.6.3.
- Added interface to PySCF in combination with QCMaquis.
- Updated Large-CAS protocol to properly handle S>0 cases.
- Updated requirements
- Improved command line interface
- Added a requirements file for Serenity.
- The consistent active space protocol is now available directly on the command line
by calling
scine_autocas_consistent_active_space. Options for the protocol can be provided as command line arguments or as a yaml file. - AutoCAS now stops if an error is detected in an underlying MOLCAS calculation.
Files
qcscine/autocas-3.0.0.zip
Files
(393.4 kB)
| Name | Size | Download all |
|---|---|---|
|
md5:7e03ef71644b1bc8d646ea313381c93a
|
393.4 kB | Preview Download |
Additional details
Related works
- Is supplement to
- Software: https://github.com/qcscine/autocas/tree/3.0.0 (URL)
Software
- Repository URL
- https://github.com/qcscine/autocas