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Questions related from Tim Holme
I've seen QM9, which is a large database of small organic molecules with their HOMO & LUMO energies. The HOMO-LUMO gap looks suspiciously large to me. Is this because of the DFT errors, the...
13 March 2021 6,672 1 View
When performing OVGF calculation with Gaussian*, in the output section where it is reporting results, I see a warning message: WARNING: Wrong sign for derivative of propagator What is this...
17 June 2020 8,100 0 View
