Published October 29, 2025
| Version v23.2.2
Software
Open
MOPAC
Creators
Description
This patch contains more API bug fixes and better support for interoperability between restricted and unrestricted Hartree-Fock (RHF & UHF) calculations. Specifically, the mopac_state output can be used as an input between RHF and UHF calculations. A UHF input will force an RHF calculation into a UHF calculation, and an RHF input will initialize a UHF calculation to a spin-symmetric density matrix. The RHF vs. UHF choice is determined automatically by the API, and this process previously had a bug when alternating between RHF and UHF calculations.
What's Changed
- Better API UHF support by @godotalgorithm in https://github.com/openmopac/mopac/pull/300
- Update patch version by @godotalgorithm in https://github.com/openmopac/mopac/pull/301
Full Changelog: https://github.com/openmopac/mopac/compare/v23.2.1...v23.2.2
Notes
Files
openmopac/mopac-v23.2.2.zip
Files
(21.9 MB)
| Name | Size | Download all |
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md5:0122fe8f6f69455233e016362f0bf20b
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21.9 MB | Preview Download |
Additional details
Related works
- Is supplement to
- Software: https://github.com/openmopac/mopac/tree/v23.2.2 (URL)
Software
- Repository URL
- https://github.com/openmopac/mopac