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*@agitter edit: published version https://doi.org/10.1002/jcc.24764*
https://arxiv.org/abs/1701.04503
Another review paper that needs to be carefully reviewed and added.
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[eChem: A notebook exploration of quantum chemistry](https://chemrxiv.org/engage/chemrxiv/article-details/62d1764827b1e447bb3c47b1)
[AutoSolvate](https://aip.scitation.org/doi/abs/10.1063/5.0084833)
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SimSim_Molecular/molecular_tests/test_sp3space.cpp:95:12: error: ‘invsqrt3’ is used uninitialized [-Werror=uninitialized]
95 | double invsqrt3 = 1/invsqrt3;
should be: double invsqrt3 = 1.0/s…
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Our computational chemistry collaborator team at UNC (University of North Carolina) generated 25 compounds [see csv file attached](https://github.com/user-attachments/files/15868395/nsp14_fragmenstein…
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**Requires US 1.1 to be completed**
As a user, I want to be able to browse books and journal articles.
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Tried installing with -yml file using conda, but vina abrupts the installation of environment on windows. Probably no python bindings for the same.
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As shown in the timing results from 1-month internal benchmarks, GEOS-Chem 13 versions now spend more time in aerosol chemistry (green bar) than in gas-phase chemistry/KPP solver (red bar). We should…
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**Describe the bug**
Similar error described in #25 ... However, I can export records as a CSV but only if the "add cited references" is not selected
```
Something went wrong at startRecord …
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I have compiled the Vina-GPU-2.1 in a Ubuntu 20 system (GPU) following the instructions with cuda 11.4 and boost 1.77 version, but face this error when trying to test the example.
###############…
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Hi
I am thinking about teaching computational chemistry course with veloxchem package. However, I seem to have trouble trying to install with Google Colab. I wonder if there is any suggestion to do…