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Thermochemistry from ASE for dynamic matrix calculations

Posted: Wed Feb 28, 2018 5:36 pm
by mmg016
Dear Prof. Henkelman and all,

I am using to make the DISPLACECAR to perform the dynamic matrix calculations. After getting the vibrational frequencies, I would like to use the Thermochemistry module in ASE package ( ... istry.html) to calculate the thermodynamic properties of my system at different temperatures. Is this possible?
Could someone please help me in preparing a script to read the outcar files to calculate the thermodynamic quantities.