Software to compute quantum mechanical and thermodynamics properties of ions

[kthouz]

Hello!
I am doing an investigation on thermodynamic propeties of certains heavy ions "Alkali-Cloride" ions on the basis of mass spectroscopy and quantum mechanical calculations. For that i use GAMESS as a computer tool to study quantum mechanical properties of those ions (vibration frequency (harmonic and anharmonic), geometry structure of equibrium, ...). The results from GAMESS should allow me to use them in another software to compute thermodynamic functions of those ions, that is, heat capacity, gibbs function, enthalpy, entropy, ... in terms of temperature. Actuallly i was using a software called OpenThermo v1.0.0.beta. The problem is that my director is not used with it. So does anyone else know another that could help me handle that easily?

 

[azntoon]

You may want to try using the Open Source Thermodynamic Library (OSTL). OSTL is a library of thermodynamic functions for a wide variety of substances, including alkali-chloride ions. It includes functions for calculating heat capacity, Gibbs free energy, enthalpy, entropy, and many other thermodynamic properties. Additionally, OSTL can be used with a wide variety of programming languages, including C++, Python, Fortran, and others.