README.md

A tool to calculate thermodynamic contributions from ORCA with full control

---

Introduction

otherm provides the functionality to calculate entropic (S), enthalpic (H) and Gibbs free (G) energies from ORCA output files with control beyond that provided in ORCA. Different standard states (1 atm / 1 M) can be specified, symmetry numbers calculated, free energy calculations at different temperatures from the same output performed, and alternate methods used for calculating the entropic contribution used.

Output

\----------------------------------------------------------------------------------
Filename                                                                   test.out
Temperature (K)                                                               298.0
Standard state is                                                               1 M
Calculating using the method of                                              Grimme
                                                       Chem. Eur. J. 2012, 18, 9955

Symmetry number (σ)                                                               1
Molecular weight (amu)                                                       136.15

Total entropy (J K-1 mol-1)                                                  356.90
Total enthalpy (J mol-1)                                             -1205452153.88
Total free energy (J mol-1)                                          -1205558509.65

For convenience E, H, G in Hartrees                                                
-459.286861041774,-459.13247760703814,-459.1729863786075
----------------------------------------------------------------------------------

Usage

See examples/ for further example usage and

python otherm.py --help

for help.

Dependencies

• Python 3
• numpy