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bobbypaton/GoodVibes: GoodVibes v3.0.0

Guilian Luchini; Juan Alegre-Requena; IFunes; Jaime Rodríguez-Guerra; JingTao Chen; Robert Paton

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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