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Theoretical and Computational Chemistry Quantum Chemistry ZPE fitScFact Return Views 1248 Reply 3
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ZPE A simple method to fit the correction factor for fundamental frequency and the ZPE correction factor Sobereva
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ZPE Zero point energy 3 For optimal performance we recommend to setNCORE 4 approx SQRT number of cores NCORE specifies how many cores store one orbital
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calculations have been performed to identify the minimum energy path from a transition state to the
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I am pretty sure I need to average these quantities over the q points grid but I can t find information about that One of my colleagues tells me that I should compute the ZPE entropic terms
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