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It would be nice to have the jfit and jkfit sets for the def2 family in the basis set exchange. They are in Psi4, and appear to originate from https://cosmologic-services.de/basis-sets/basissets.php. …
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Currently, `BasisSet`s are represented and stored by `aiida-basis` as `SingleFileData`s in AiiDA.
This implementation makes sense for numerical orbitals like OpenMX's PAOs because
0. The basis is …
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Currently look4bas is broken, since the BSE has migrated to a more modern API. It probably makes sense to either integrate this repository into [MolSSI-BSE/basis_set_exchange](https://github.com/MolSS…
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Currently the SAD guess is read from 2 files:
- The basis set file in DALTON format (I believe) in `O.bas`
- The atomic density in `O.dens`
The two can be unified into a single JSON file `O.json` t…
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In attempting to read a basis set in molpro format, I encountered the following error:
`AttributeError: module 'basis_set_exchange.readers.helpers' has no attribute 'create_element_data'`
The is…
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On Mac M1 chip and inside a virtual environment where all dependencies are already installed, I am trying to install pyscf along all the extensions using `pip install pyscf[all]` upon which I am gett…
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Consider removing all validation checks which apply only indirectly to a transferable artifact (dataset, catalogue, or support file) or collection of such artifacts (e.g., exchange set).
Listing su…
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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
6 months ago
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In Eq. (9) of the paper http://doi.org/10.1021/acs.jctc.6b01041 , the effective exponents are computed as `2k^2/ (pi*rexp)` . Why the denominator is `rexp**2` in this line
https://github.com/MolSSI-B…