Added CI calculations and better handling of transition states #136
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paulsaxe
commented
Aug 17, 2024
paulsaxe
commented
- 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.
* 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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