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For `RelativisticOrbital`s, the kinetic operator is actually given by
and this needs to be taken into account. This could explain some deviations in orbital energies observed for the Xenon pseu…
jagot updated
4 years ago
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**Describe the bug**
Installation on Google Colab leads to 'unknown exception' errors when calculating integrals through the Python bindings.
**To Reproduce**
```python
import gqcpy
import nu…
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**Describe the current state of a part of the code**
After #514, we'll have the ability to quantize the Coulomb operator in a general spinor basis. However, I didn't really know (read: spend time) ho…
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I came across your presentation for 36C3 and was wondering if you started working on TRNG and crypto cores:
 of ONVBasis's instead of FockSpaces.
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A question for the PySCF team, are there plans to implement (or have someone already implemented) relativistic ECPs with a spin-orbit contribution, for example using Stuttgart's form? I am interested …
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`#INFO: **** input file is /scratch/a.py ****
from pyscf import gto, scf, dft, tools
mol = gto.Mole()
mol.verbose = 5
mol.cart = True
mol.atom = '''
C -0.403890314 0.636558575 0.000…
tzyii updated
5 years ago