GoodVibes User Documentation¶
- Introduction
- Installation
- Citing GoodVibes
- Theory
- Using GoodVibes
- Examples
- 1: Grimme-type quasi-harmonic correction with a (Grimme type) cut-off of 150 cm-1
- 2: Quasi-harmonic thermochemistry with a larger basis set single point energy correction link job
- 3: Changing the temperature (from standard 298.15 K to 1000 K) and concentration (from standard state in gas phase, 1 atm, to standard state in solution, 1 mol/l)
- 4: Analyzing the Gibbs energy across an interval of temperatures 300-1000 K with a stepsize of 100 K, applying a (Truhlar type) cut-off of 100 cm-1
- 5: Analyzing the Gibbs Energy using scaled vibrational frequencies
- 6: Writing Cartesian coordinates
- 7: Analyzing multiple files at once
- 8: Entropic Symmetry Correction
- 9: Potential Energy Surface (PES) Comparison with Accessible Conformer Correction
- 10: Stereoselectivity and Boltzmann populations
- Checks
- File Naming Conventions
- .yaml File Formatting
- Tips and Troubleshooting
- Papers from other research groups citing GoodVibes
- References for the underlying theory