qcscine/utilities: Release 10.1.0

Published October 9, 2025 | Version 10.1.0

Software Open

Changes:

Improve support for compilation on Windows (MSVC)
Objects for typical standard states (gas/liquid phase) are now available.
Added Python bindings for some of the properties.
Added support for Orca 6.0.1
Added file_paths as result after Turbomole calculations. This map will contain the most important paths to Turbomole output files.
Fixed a bug where local coupled cluster calculations with Orca and systems containing less than 2 electrons would crash. The calculator now invokes HF to avoid this problem.
Enabled loading of calculator with AtomCollection
Implementation of a statistical thermodynamics framework to calculate densities and sum of states and other thermodynamic functions.
RRKM rate constants are now available.
Added SQ submodule to handle problems posed in the second quantized formalism. Python bindings for this submodule have also been added.
Enabled CIS calcuations with NDDO-based Hamiltonians.

Files

Name	Size	Download all
qcscine/utilities-10.1.0.zip md5:cc5ef132181ff6db18b60349ed58ce71	6.0 MB	Preview Download

Is supplement to: Software: https://github.com/qcscine/utilities/tree/10.1.0 (URL)