fabothch
commented
3 years ago - work in progress: automatic supporting information (SI) generation (with bib entries)
- new printout showing the number of conformers within an energy window
- symmetry number correction (for part1) because of (DFT) unoptimized geometries
- the configuration file location information is saved and automatically reloaded on restart
- printing command line argument call at program startup
- experimental “read only” feature to fill the enso.json information by only reading the output of previous calculations (the program input arguments have to be exactly the same!)
- fixed NMR shielding constant calculations and MORead
- NMR new printout of min and max calculated shielding constants per investigated nuclei
- OR new printout of min and max OR value and corresponding conformers
- fixed balance option and wrong xtb call
- improved restarting of optical rotation calculations
- tutorial option has details on solvents and naming within CENSO, and information on functionals for OR is updated
- improved optimization routine
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