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In this issue, [comment with `@njzjz-bot `](https://github.com/njzjz/wenxian/issues/23#issuecomment-2121998880):
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@njzjz-bot 2312.15492
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njzjz updated
4 months ago
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Test case 32 from the FH51 subset of [GMTKN55](http://www.thch.uni-bonn.de/tc.old/downloads/GMTKN/GMTKN55/FH51ref.html) computes the isomerization energy between H2C-C5-CH2 and heptatriyne. So as to n…
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The world and the story narrative, how it all fits together, the size and shape of the map, the location of settlements ...
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Hello,
This is a discussion on how to move the Multideterminants coefficients to HDF5.
The problem:
XML cannot handle more than ~2M determinants, as the WFS file will have at least 2M lines. ju…
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### Team Name:
MQS
### Project Description:
In a VQE algorithm, the parameters of the variational circuit are updated by the classical optimizer. Classical optimizers rely on calculating th…
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**Describe the bug**
If a system contains an odd number of electrons, xTB will automatically enforce a UHF calculation with one unpaired electron. However, this adjustment occurs without any warning,…
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I am trying to get frozen cores working with an OpenFermion-PySCF workflow, and am having issues. As an example, here I am freezing two electrons (i.e., one core orbital, i.e. 2 qubits.) When I set …
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I'm trying to use autocas as-is, out of the box. This is my xyz file
[oxo_mult6.xyz.zip](https://github.com/qcscine/autocas/files/11871534/oxo_mult6.xyz.zip)
and I tried two different basis sets:
…
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Hej!
Just a thought came to mind - it might be a killer feature if you combine the [CC Brueckner orbitals with CCSD(aT)](https://pubs.aip.org/aip/jcp/article/128/4/044110/947017/Improving-upon-CCSD…
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- filtered volume terms from [unreviewed EFO-OBA mappings list](https://github.com/obophenotype/bio-attribute-ontology/blob/master/src/mappings/oba-efo-unreviewed.dosdp.tsv)
- will add using [entity_…