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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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I am using pyscf (2.6.1) to calculate the HOMO and LUMO level with the solvation model. In the first calculation, the guessed structure is optimized, and the energy levels are acquired after the optim…
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@aguschin not allowing two versions referring to the same commit might be limiting. I see at least one scenario when that would be desirable, say we register some prerelease version then see everythin…
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i get an error when trying to calculate the hessian. it works fine with the usual code, but breaks when i import gpu4pyscf.
regular pySCF:
```python
In [1]: from pyscf import gto
...: from …
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It appears that the `int2c2e` function is not working properly. The following code doesn't work
```python
import pyscf
from pyscf.df.addons import make_auxmol
from gpu4pyscf.df.int3c2e import get_…
n-gao updated
3 weeks ago
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As calculating Helium dimer for testing, the following code finds a problem:
The first solver give the root 1,2,5, not root 1,2,3 as expected.
The second is fine.
`#!/usr/bin/env python
from pys…
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I cannot complete any of the examples, except for the ones that do not include any parts:
```
l_code$ python esp32_motor-pcb-x3_final.py
Circuit: Parts: 17 Nets: 36
Traceback (most recent call…
ghost updated
5 months ago
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Dear PySCF developers and users,
recently I met a special case: for some challenging systems like Cr2, the CASSCF(12,12) orbital optimization goes well with good initial orbitals, and the CASCI spin …
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As far as we know the columns of the mo_coeff correspond to the basis functions use in the HF calculation. Could you please tell whether we can get the map between the column index and the correspondi…
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There is an offset issue between layers
dpi: 490
ignore_deprecated: yes
image_padding: 0
layers:
- file_path: ../files/Gerber_BoardOutlineLayer.GKO
colors:
dark: [255, 0, 0, 255]
…
Koxx3 updated
2 years ago