GoodVibes

Getting Started:

  • Introduction
  • Installation
  • Citing GoodVibes
  • Theory
  • Using GoodVibes
  • Examples
  • Checks
  • File Naming Conventions
  • .yaml File Formatting
  • Tips and Troubleshooting
  • Papers from other research groups citing GoodVibes
  • References for the underlying theory

Docs:

  • GoodVibes module
  • goodvibes.media
  • goodvibes.vib_scale_factors
  • Module contents
GoodVibes
  • GoodVibes User Documentation
  • View page source

GoodVibes User Documentation

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Getting Started:

  • Introduction
  • Installation
  • Citing GoodVibes
  • Theory
    • Quasi-Harmonic Approximation
    • Symmetry
  • 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
    • Gaussian Output Checks
    • Single Point Calculation Checks
  • File Naming Conventions
  • .yaml File Formatting
  • Tips and Troubleshooting
  • Papers from other research groups citing GoodVibes
  • References for the underlying theory

Docs:

  • GoodVibes module
  • goodvibes.media
  • goodvibes.vib_scale_factors
  • Module contents

Indices and tables

  • Index

  • Module Index

  • Search Page

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© Copyright 2024, Luchini, G.; Alegre-Requena J. V.; Guan, Y.; Funes-Ardoiz, I.; Paton, R. S..

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