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I created a function that will add other hybridizations found in bootstrap networks to the best estimated networks with snaq. By default, the function adds the three best alternative hybridizations (t…
crsl4 updated
9 months ago
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For basis set 6-31G** of H atom, `manip.autoaux_basis` produces two d shells:
```
manip.autoaux_basis(api.get_basis('6-31G**', 'H'))
...
{'function_type': 'gto_spherical',
'region': ''…
sunqm updated
2 months ago
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First of all, thank you so much for for introducing Datalog and DDLog with Rust! I've greatly enjoyed your post and have been using DDlog myself now. Wonderful!
ddlog version:
```
ddlog --version…
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[adding_bse_flag_to_cosmic.txt](https://github.com/COSMIC-PopSynth/COSMIC/files/5856918/adding_bse_flag_to_cosmic.txt)
[show_bse_flag_change.txt](https://github.com/COSMIC-PopSynth/COSMIC/files/58569…
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### System Info
- `transformers` version: 4.44.0
- Platform: Linux-5.4.0-162-generic-x86_64-with-glibc2.31
- Python version: 3.11.9
- Huggingface_hub version: 0.23.4
- Safetensors version: 0.4.…
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There are several issues related to the missing basis and utilizing bse database in pyscf. Pyscf right now keeps some basis data that are available in bse. Shall we clean up the basis data in pyscf, a…
sunqm updated
9 months ago
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Still In new Version also on bse Data gbc get Struck sending you log data
02/04/2019 13:43:58 Message ********* Starting Getbhavcopy *********
02/04/2019 13:44:05 Message ********* Downloading …
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Mujar Afiya
* Scrap data for the year 1 jan 2017 to 31 Dec 2018.
* Ensure the dataset is free from errors and duplicates.
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On Vaspwiki, there are [several tutorials](https://www.vasp.at/wiki/index.php/BSE_-_Tutorial) on GW + BSE, as shown below:
**
_Wednesday Mar 12, 2014 at 01:06 GMT_
_Originally opened as https://github.com/adobe/brackets-shell/pull/427_
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_**[g…