Published October 29, 2025 | Version v23.2.2
Software Open

MOPAC

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

If you use this software for a scientific publication, please cite it as below.

Files

openmopac/mopac-v23.2.2.zip

Files (21.9 MB)

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Additional details

Related works

Is supplement to
Software: https://github.com/openmopac/mopac/tree/v23.2.2 (URL)

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