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Published January 29, 2024 | Version v22.1.1
Software Open

MOPAC

Authors/Creators

Description

This patch includes several important bug fixes, mainly for periodic calculations. In particular, periodic calculations are no longer sensitive to how tightly atoms are packed within the central cell in the input file, and the pre-compiled distribution of the Windows-only BZ program is operational again.

What's Changed

  • MolSSI branding by @godotalgorithm in https://github.com/openmopac/mopac/pull/184
  • Fix translation vector summation cutoffs by @godotalgorithm in https://github.com/openmopac/mopac/pull/186
  • Fix symmetry operations in BZ by @godotalgorithm in https://github.com/openmopac/mopac/pull/191
  • Intel compiler updates for BZ by @godotalgorithm in https://github.com/openmopac/mopac/pull/192
  • Fix BZ symmetry bug (again) by @godotalgorithm in https://github.com/openmopac/mopac/pull/193
  • Fix input reading bug in SADDLE feature by @godotalgorithm in https://github.com/openmopac/mopac/pull/194

Full Changelog: https://github.com/openmopac/mopac/compare/v22.1.0...v22.1.1

Notes

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

Files

openmopac/mopac-v22.1.1.zip

Files (21.9 MB)

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md5:f6d476a1ba361fb3de3af3c8e30e8bed
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Additional details

Related works

Is supplement to
Software: https://github.com/openmopac/mopac/tree/v22.1.1 (URL)