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Bugfix for PM7-TS and optimization, GUI clean up for CI calculations.
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@seamm seamm released this 21 Aug 23:52
· 2 commits to main since this release
2024.8.21
03ccbc5
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GPG key ID: B5690EEEBB952194
Learn about vigilant mode.
  • Calculations using PM7-TS do not write information to the AUX file, so added code to get the energy from the output file.
  • For optimizations, the option for the frequency of calculating the force constants and the maximum radius of convergence were missing from the GUI for the EF method. The frequency also was not being correctly handled in the input to MOPAC.
  • The GUI for using CI calculations was cleaned up.
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