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3 votes

How to apply FIRE to many atoms where P = F · v seems to be a vector rather than a scalar?

As Susi noted, for your 2D case (as a subset of the more general 3D case) this dot product is assumed to be using the velocity/force written as $2N$ dimensional vectors rather than $(2,N)$ arrays. ...
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3 votes

How to apply FIRE to many atoms where P = F · v seems to be a vector rather than a scalar?

Your code is wrong. Your excerpt of the FIRE paper states "a simple mixing of the global (3Natoms dimensional) velocity and force vectors", meaning $\mathbf{F}$ and $\mathbf{v}$ are both ...
  • 15.1k
2 votes

Do the cc/pc/def2 basis sets mathematically converge to the CBS limit, assuming exact CI/DFT?

To supplement Nike's answer, I would like to point out that the situation is even worse when you look at heavier atoms. While Gaussians do a pretty good job for the first periods of the periodic table,...
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6 votes
Accepted

Do the cc/pc/def2 basis sets mathematically converge to the CBS limit, assuming exact CI/DFT?

"Assuming exact CI/DFT, can the sequences of the results of an ever increasing cardinal number of the cc/pc/def2 basis sets mathematically shown to converge exactly to the CBS limit, according to ...
  • 29.1k
3 votes
Accepted

References related to the molecular distance geometry problem (estimating true distances based on noisy distances)

I'll answer my own question. I recently co-authored a paper titled Mismatched Estimation in the Distance Geometry Problem that tackles this exact topic. This paper was recently accepted for ...
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