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user 6232128
user 6232128
04:52
Winterbash 2020 Hat list 👒 🎩
2
 
5 hours later…
Complex Numbers
Complex Numbers
09:27
Does anyone know about compounds that show 1,2 tautomerism except HCN?
 
4 hours later…
orthocresol
orthocresol
13:57
@ComplexNumbers Not sure I've ever heard of such a thing before. HCN doesn't have tautomers...
 
7 hours later…
Hot nitric acid (HNQ)
Hot nitric acid (HNQ)
20:48
2
Q: Is it rigorous enough to change a DFT functional after geometry optimization to calculate excited state properties?

aerospaceI have done the geometry optimization with the B3LYP functional, however, there is a need to calculate the excited state energy, so the CAM-B3LYP functional should be better suited for that. Do I need to reoptimize the geometry to use CAM-B3LYP or are these functionals simillar enough so no reopt...

quantum-chemistry computational-chemistry molecular-structure density-functional-theory td-dft

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