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I’ve been using TD-DFT to simulate some UV-Vis spectra for a collaborator, and wanted to understand what ORCA’s orca_mapspc utility is actually doing. Here’s how to plot exactly the same spectrum as orca_mapspc.
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If you use NearlyFreeSpeech, Dash/Flask and want to enable HTTPS support, then this highly specific article is for you!
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Pseudospin Hamiltonians and wavefunctions are often employed in the single-molecule-magnet and qubit literature as a means of describing a small subset of a much larger group of states. Here I’ll cover how you can obtain pseudospin 1/2 g-values which describe a set of crystal field states.
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I recently had to plot some theoretical infrared spectra using the output of a DFT optimisation and frequency calculation performed in Gaussian and didn’t want to have to plot everything in Gaussview. Here’s how to plot exactly the same spectrum as Gaussview, and hopefully a clear explanation of what Gaussian means by IR Intensities.
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A set of instructions for setting up an X11 server for the Windows Subsystem for Linux (WSL2).
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If you want to plot or visualise 4f charge densities, then look no further.