pele.thermodynamics.minima_to_cv

pele.thermodynamics.minima_to_cv(minima, kT, k)

compute the heat capacity and other thermodynamic quantities from a list of minima using the harmonic approximation

Parameters :

minima : list of Minimum objects

mimima from which to compute the thermodynamic computations

kT : array

Temperatures at which to do the calculations. Should be normalized by the Bolzmann constant (you should pass k_B*T)

k : int

number of degrees of vibrational freedom (3*N-6 for clusters)

Notes

See DJW Energy Landscapes book page 371 Za = P * exp(-beta Ea) / (beta * h * nu_bar)**k / O_a