New answers tagged vibrations
6
votes
Accepted
How much does it cost (RAM and CPU) to calculate the energy of H2?
Out of all authors on that paper, most of them are experimentalists, but Krzysztof Pachucki is known as the "King of H2 calculations".
Three years after the paper you mentioned, Pachucki ...
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5
votes
What's the point of doing high accuracy spectroscopy calculations?
If you want to test how good your theory is, you need a precise calculation produced using that theory, and you need a precise measurement to compare it against.
Spectroscopy is generally the best way ...
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5
votes
What's the point of doing high accuracy spectroscopy calculations?
What's the point of doing high accuracy spectroscopy calculations?
I think there's a more fundamental answer.
But I'm going to argue from the experimental side. Of course implicit in my answer is the ...
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21
votes
Accepted
What's the point of doing high accuracy spectroscopy calculations?
The paper in your question currently has 159 citations and was published in one of the most prestigious journals (Physical Review Letters). It is about high-precision spectoscopy on $\ce{H2}$, which ...
- 27.8k
11
votes
What's the point of doing high accuracy spectroscopy calculations?
One of the eternal questions in computational modeling is whether we truly understand all the relevant contributions.
I believe the combination of experiment and theory in the paper suggest that if ...
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8
votes
What's the point of doing high accuracy spectroscopy calculations?
Your arguments can be said about numerous other articles (if not all but a very few ones).
What seems negligible in scientific impact at the publication time might be heavily influenced by other ...
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3
votes
Accepted
NCORE bigger than 1 when performing phonon/vibrational calculation(IBRION=5) in VASP?
This is an error caused by symmetry breaking as the IBRION=5 routine runs, the simple answer is to simply set ISYM=0 and disable symmetry. This happens even if you have (1, 1, 1) k-points, ...
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