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GoodVibes v3.0.1
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@luchini18 luchini18 released this 23 Jul 16:35
· 317 commits to master since this release
v3.0.1
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Learn about vigilant mode.

Entropy symmetry correction not included in 3.0.0!

New functionality including :

  • 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
  • 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!
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