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.
COLUMBUS: Quantum Chemistry Without Constraints
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From radicals to Rydberg states: COLUMBUS is a veteran code that still does
what others can’t. In brief: If you’ve ever tried to model an excited
molecule ...
6 days ago
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