Thermo calculates an approximation of thermodynamics quantities like entropy and free energy for molecular systems. The calculation is based on closed-form expressions derived from statistical mechanics, essentially obtained under the rigid rotor and harmonic oscillator (RRHO) approximations.
Thermo evaluates the internal energy, the entropy and the free energy of molecules from their molecular properties like the mass, the moments of inertia, or the vibrational frequencies.
In the following, it will be described how to download and install the code and how to use it with some examples. Next, a Theory chapter aims at describing the underlying statistical mechanics to understand how this works and under which approximations and limits the obtained results can be interpreted.
This code and manual has been written by Simone Conti, partially while at work a the University of Strasbourg:
© 2014-2017 Simone Conti
© 2015-2016 Université de Strasbourg
Thermo is free software: you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation, either version 3 of the License, or (at your option) any later version.
Thermo is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details.
You should have received a copy of the GNU General Public License along with this program. If not, see http://www.gnu.org/licenses/.
The Thermo Manual is licensed under the Creative Commons Attribution-ShareAlike 4.0 International License. To view a copy of this license, visit http://creativecommons.org/licenses/by-sa/4.0/.
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If you use the Thermo software in scientific publications, please cite [@conti2016predicting]
S. Conti and M. Cecchini "Predicting molecular self-assembly at surfaces: a statistical thermodynamics and modeling approach", PCCP, 2016, 18, pp. 1480-31493