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7:42 AM
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Q: How to generate a input file for gaussian in Avogadro 2?

In_ChemI made auto optimization working by installing openbabel '''sudo apt install openbabel''' Is there any way to make gaussian extension working by doing something? I've the avogenerators scripts in > /home/jupiter/.local/share/OpenChemistry/Avogadro/inputGenerators/OpenChemistry-avogenerators-eddfe...

 
 
15 hours later…
10:55 PM
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Q: code to calculate the Berry connection?

Xiaoming WangFor Bloch electrons, the Berry connection is defined as $$ \mathcal{A}_n(\mathbf{k}) = i\langle u_{n\mathbf{k}}|\partial_\mathbf{k}|u_{n\mathbf{k}}\rangle \tag{1} $$ where $u_{n\mathbf{k}}$ is the cell-periodic part of the Bloch function with band index $n$ and crystal momentum $\mathbf{k}$. As f...

 

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