Just a few more images from my little pymol wrapper qc_pymol. These images show the electrostatic potential (ESP) of the ground state of uracil mapped onto the density using different isovalues. We start out close to the nuclei where the ESP is highly positive (purple). When we move away it becomes less positive (blue). And finally, we have a negative (orange) ESP at the oxygens and positive (blue) around the remaining molecule.
What mixed quantum–classical dynamics must do next
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Robust simulations of excited-state dynamics must balance physical
accuracy, computational scale, and the electronic representation selected
by decoherence...
7 hours ago








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