Gaussian Tutorial 02 | Born–Oppenheimer Approximation Potential Energy Surfaces Explained | Syeda Anmol Rida
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Gaussian Tutorial 02 | Born–Oppenheimer Approximation Potential Energy Surfaces Explained | Syeda Anmol Rida
Every geometry optimization you run in Gaussian is a journey across a multidimensional energy landscape. But what exactly is that landscape? Before we talk about methods like DFT or post-HF, it is essential to understand what we are actually calculating. When we fix nuclei and compute electronic energy, we are mapping a function energy as a ...
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