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Hello,
I am trying to get familiar with PySCF and its different features. As a learning exercise, I am computing the energy of Be2 with different levels of theory.
Using RHF and CAS(2,2), my Py…
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I would like to use Brightway2-aggregated (bw2-agg) to generate aggregated (cradle-to-gate) LCIA scores for production activities according to the CML method. These aggregated LCIA scores shall be use…
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Dear BSE developers,
we find when importing the BSE Python API v0.9 or v0.9.1 as a module in Py-ChemShell by
`from .src.build.lib import basis_set_exchange`
the Python3 interpreter (v3.8.10) …
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Published in [J. Chem. Phys. 158, 014103 (2023)](https://doi.org/10.1063/5.0133026).
I did some preliminary work in [the basis_set_exchange-historical branch](https://github.com/MolSSI-BSE/basis_s…
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### Feature details
It is very cool that PL ships a Clifford plus T decomposition transform!
However it does seem to struggle in certain cases. An extreme example is:
```
print(qml.draw(qml.tr…
cvjjm updated
2 weeks ago
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Even the latest version of Gaussian will require the user to input exactly a non-standard basis set for the atoms in a given molecule, but give all the basic set for all the atoms will fail the Gaussi…
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I think it might be good to document explicitly what the license for the basis sets in the exchange is. Some commercial codes have been wary for a long time about including basis sets from the BSE; cl…
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I tried to convert basis set as
https://molssi-bse.github.io/basis_set_exchange/conversion.html#conversion-via-python
it looks like `out_fmt='orca'` is fine, but `in_fmt = 'orca'` will lead to Runt…
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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…
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@ChrisTimperley Have you ever tried using this package to transform `JSON` files into `Dict`: https://quinnj.github.io/JSON3.jl/stable/#JSONTables.jl I am having trouble because my `JSON` file is nest…