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7:59 AM
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Q: How to transform 'Cartesian gradient' taken from the formatted checkpoint file into the input orientation?

TobiRI would like to extract the energy gradient at a particular geometry with many digits from the formatted checkpoint file. However, Gaussian prints the gradient components related to the standard orientation. My question is how to convert this kind of gradient into its counterpart corresponding to...

quantum-chemistry computational-chemistry
 
 
14 hours later…
Nike Dattani
Nike Dattani
9:56 PM
0
A: Why exactly are variational algorithms considered promising?

user1271772 "As far as I understand there aren't many rigorous results on performance of these algorithms, similar to many classic machine learning approaches." You are correct in that, unlike Grover's algorithm where we can prove that a search that would cost $\mathcal{O}(N)$ on a classical computer can b...

 

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