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- http://chemistry.jhu.edu/directory/david-yarkony/
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The portal is not UTF-8 compliant. Thus UTF characters edited into the job field look like the attached.
![222](https://user-images.githubusercontent.com/7828928/37037973-6eb31040-214b-11e8-9baa-61…
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**Short Version**: Versions of MOPAC prior to 2022 reported a `TOTAL ENERGY`, `ELECTRONIC ENERGY`, and `CORE-CORE REPULSION` in the output file. These outputs are now suppressed by default, but they a…
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When I construct a mol2 file using openbabel from a smiles string with a formal charge in it, I get a charge section in my mol2 file:
```
@UNITY_ATOM_ATTR
7 1
charge 1
```
in between the ATO…
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### What would you like to report?
Here is a list of requirements that (in my opinion) should be checked to ensure that the combo QuAcc/Parsl is production-ready.
- [ ] Use the full capabilities…
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Providing the doi for [this paper](https://onlinelibrary.wiley.com/doi/abs/10.1002/jcc.21439) causes `2018-04-24 12:44:36,394 [ERROR ] Failed to process BibTeX file /var/folders/2g/7p1d53b15dd42tytm3…
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Hi everyone,
I am here to see if there is any plan/interest developing lessons in chemistry and materials science related exercises.
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Hello!
I'm looking for a keywords highlighting feature.
Such as INFO, ERROR, successful.
And that it should work on all terminal output. That is, not through bashrc.
mobaxterm has this functi…
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Assuming work is done on other codes, adding support for ORCA could be interesting.
The code is both fast, offers many good new methods that will be interesting (e.g. look at Paulechka and Kazakov …