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Gauging interest on including a PySCF -> cclib style bridge, so pyscf result data can be represented in the usual cclib data structures. Essentially a 'parser' but taking the pyscf object (the molecul…
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Is it possible to use the auto projections method using libwannier90 as a library?
For more context: I'm using pySCF and pywannier90 to wannierize my orbitals.
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I have used VASP before to calculate the adsorption energy of small molecules on solid surfaces, which are modelled using a slab model. In vasp I used pbe functional, paw pseudopotential, and the cut …
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I'm trying to generate training data by following the arXiv paper to try out your BAMBOO model myself, but I'm having some difficulties and would like to ask you some questions.
1. How did you spec…
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Building wheel for pyscf (pyproject.toml) ... error
× Building wheel for pyscf (pyproject.toml) did not run successfully.
│ exit code: 1
╰─> [19 lines of output]
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.
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note: This erro…
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As of commit b27e4f9fb5fc3e33a93f4798194415d899b33511, I was able to run DFTD3 calculations after I install dftd3 via
```
conda install simple-dftd3 dftd3-python -c conda-forge
```
but after commi…
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Hi everyone,
I'm encountering an issue while trying to compute the inverse of a matrix using Dask arrays with CuPy backend.
My goal with the code is to performe inverse of larger than memory arra…
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Sorry to disturb you! I'm a beginner of this package and get stuck in the following problem:
I try to calculate the hamiltonian of molecule GdO, but an error occurred that "pyscf.lib.exceptions.Basis…
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Hi all,
In PySCF for CPU, scf.jk.get_jk is very time consuming.
Thus, I'd like to try **scf.jk.get_jk** in GPU framework. But, I can't find **jk.py** in gpu4pyscf.scf.
Is it possible to imp…
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Hello,
Is there any reason why I should expect a sign discrepancy between values in PySCF (2.6.2) and ORCA (6.0.0) of overlap integral of f+3 and f-3 functions (in def2-tzvp and/or def2-tzvpp basis…