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I'd like to be able to use Psi4 in a Jupyter notebook, but part of my workflow involves feeding the output into `cclib` for conversion to CJSON. Unfortunately, the truncated output from PsiAPI can't b…
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I have a very complex query (about 200 terms) with many Booleans operations, but I have noticed that there is a limit to how long my query can be before the query stops being validated. I have verifie…
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Hi,
I have moved the server to run remotely with regards to the indiserver. It's a 100 mbit connection with low latency (10-20 ms) and they are bridged in the form that the remote RaspberryPi with …
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### Week 1 - Get to know the community
- [x] Join the communication channels
- [x] Open a GitHub issue (this one!)
- [x] Install the Ersilia Model Hub and test the simplest model
- [x] Write a motiva…
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I am trying to use https://qiskit.org/documentation/nature/stubs/qiskit_nature.second_q.transformers.ActiveSpaceTransformer.html to reduce a quantum chemistry problem for a more feasible computation.
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1. Could anyone explain how [dipole moment](https://github.com/Qiskit/qiskit-nature/blob/5166687c7a76c512ce560ecbe847abdce0d45d02/qiskit_nature/second_q/transformers/active_space_transformer.py#L602) …
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### Describe the bug
tblite is unusable in python at the moment, failing with
```
Traceback (most recent call last):
File "/nix/store/pzbm5ci2h0qlnrzkqxhdm9f0vwr5kal6-python3.10-tblite-0.3.0/li…
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I have tried cr-eomccsd(t), TDDFT B3lyp, and TDDFTB (the change of runtyp into ernergy) of test exam06-protect, and found TDDFT B3lyp and TDDFTB(the same as that noted in the test) get excitation ene…
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The notations used in chemical formulas are very similar to those used in math. People often use math editors to enter those formulas, which means they will show up as MathML on the web. The meaning/w…
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_As an experiment publisher I want to provide measured values (mass or volume of compounds used) and have Clowder convert to conventional concentrations, ratios, and mol% values so others can use my d…