nanoCAT.recipes.entropy

A recipe for calculating the rotational and translational entropy.

Index

get_entropy(mol[, temp])

Calculate the translational of the passsed molecule.

API

nanoCAT.recipes.get_entropy(mol, temp=298.15)[source]

Calculate the translational of the passsed molecule.

Parameters:

  • mol (Molecule) – A PLAMS molecule.

  • temp (float) – The temperature in Kelvin.

Returns:

Two floats respectively representing the translational and rotational entropy. Units are in kcal/mol/K

Return type:

float & float