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Added CI calculations and better handling of transition states
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@seamm seamm released this 17 Aug 21:15
· 5 commits to main since this release
2024.8.17
3e94dd5
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Learn about vigilant mode.
  • Added ability to do the various types of CI calculations that MOPAC supports.
  • Improved the handling of TS calculations and added NLLSQ and SIGMA methods in the optimization step.
  • Added option to correctly handle transition states in the thermodynamics step and improved the output to include the imaginary and low-lying frequencies.
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