2019-07-22
Added
- Writes thermochemical data to .CSV
- Quasi-harmonic enthalpy correction implementation (applies to zeolitic systems, as per Head-Gordon et al.)
- Checks for similar level of theory, program version, solvation,
detection of potential duplicates, linear molecules, valid transition states,
and empirical dispersion for frequency and single-point calculations
- Correction for entropy based on solvent molecule standard concentration
- Correction to free energy related to multiple accessible conformers in potential energy surface
- Graphing of potential energy surface
- Using temperature intervals with potential energy surface calculations
- Using temperature intervals with COSMO-RS interval calculations
- Correction to entropy related to molecular symmetry
- Selectivity calculations for %ee, er, dr
- Ability to convert low-lying imaginary frequencies to positive values
- Method for detecting duplicate structures, exclusion from potential further Boltzmann weighting
Fixed
- Temperature interval works with single point calculation energy files
Improved
- Updated vibrational scaling-factors based on Truhlar's database
- More methods working better together
- Can use --spc with --cosmo
- Can use --spc with --cosmo_int
- Can use --ti with --pes
- Can use --ti with --spc
- Added more helpful/relevant error messages
- Minor Pythonic speed enhancements
- Test cases for implemented methods
- More comments!