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The native basis set format in PySCF is a Python dictionary. This would be a nice addon to the BSE, since one can skip one level of parsers in-between.
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Dear devs,
example [](https://github.com/pyscf/properties/blob/master/examples/04-nmr.py) does not run. I get the following error message:
```
Traceback (most recent call last):
File "/home/yann…
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The conversion interface to gpu4pyscf repo is mostly completed. I'm considering to create a similar conversion function for pyscfad. What is your opinion?
sunqm updated
6 months ago
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Hello, I have tried to apply dm21 to transitional metal systems recently. But even with single atom like V, Cr, Mn, I found they are very hard to converge. I tried to apply SOSCF by
`mf = scf.UKS(mol…
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Hi,
I would like to write an interface in PySCF to the PyFraME package for embedding calculations, starting with polarizable embedding QM/MM. I want to enable SCF and geometry optimizations with PE…
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See https://github.com/pyscf/pyscf/issues/1855
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![Uploading 微信图片_20240620193337.png…]()
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**Describe the bug**
It fails to install.
**To Reproduce**
1. Clone this repo
2. `pip install -e .`
```
...
Building wheels for collected packages: pyscf
Building wheel for pyscf (setu…
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Is there a way to include spin-orbit coupling in the kernel calculations of for example the KUKS object?
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Hi, I'm having some problems understanding the format of CI coefficient by pyscf. I imagined it to be a 1d array which the order corresponds to excitations of the meanfield SD, but it turns out to be …