I think we could all be wrong if we forget to ad the zero point energy which is what I think Gaussian does. Arbitrary excitation shapes, including: truncated gaussian rectangular measured look-up. Do we miss something here? What do you guys take as your G, H and U? And where do you find them. This is the tutorial video on ANSOFT HFSS Software. My teacher is also suspicious about the software. In their pdf Gaussian emphisis that the ZPE is added everywhere by default, but it's not true. It provides state-of-the-art capabilities for electronic structure modeling. In fact we have to ad the zero point energy afterwards, which I think is weird since this is the values we really need. Gaussian 09 is the latest in the Gaussian series of programs. And this true also for Enthalpy and internal energy. But its not! In fact the zero point energy is missing and there is nowhere in the output or in GaussView where you can see the correct value. For instance, in the Gaussian thermochemistry PDF, they say that the ''Sum of electronic and thermal Free Energies'' (wich you can find easily in the output or in Gaussview) is suppose to be the Gibbs free energy. Everything is good except for the zero point energy contribution. Hi, for my statistical mechanics class, I had to calculate all the thermochemistry datas by myself and try to see I if get to the same results as Gaussian.
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