Published April 27, 2020
| Version 2.0.0
Software
Open
qcscine/utilities: Release 2.0.0
Authors/Creators
- 1. Laboratory of Physical Chemistry, ETH Zurich
Description
Changes:
- Add support for internal coordinates
- Add interface to Gaussian
- Improve ORCA interface (and make compatible with ORCA 4.2.0)
- Add BFGS optimizer and G-DIIS convergence accelerator
- Improve Bofill transition state search algorithm
- Various bugfixes and improvements
Files
qcscine/utilities-2.0.0.zip
Files
(2.4 MB)
| Name | Size | Download all |
|---|---|---|
|
md5:1654af0ffa79ad8ce44de61ccbb54f4f
|
2.4 MB | Preview Download |
Additional details
Related works
- Is supplement to
- https://github.com/qcscine/utilities/tree/2.0.0 (URL)