Skip to content

GoodVibes v3.0.0
Compare
Choose a tag to compare
@luchini18 luchini18 released this 23 Jul 04:32
· 317 commits to master since this release
v3.0.0
6906718
This commit was created on GitHub.com and signed with GitHub’s verified signature. The key has expired.
GPG key ID: 4AEE18F83AFDEB23
Expired
Learn about vigilant mode.

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!
Assets 2
Loading