/basis

basis

Primary LanguagePythonMIT LicenseMIT

Basis

License Code style: Ruff GitHub Workflow Status Codecov

Usage

❯ poetry run basis def2-SVP def2-TZVP -e H He 3 6 11
   |         def2-SVP          |         def2-TZVP
   |  s  p  d  f |  s  p  d  f |  s  p  d  f |  s  p  d  f
----------------------------------------------------------
H  |  4  1       →  2  1       |  5  1       →  3  1
He |  4  1       →  2  1       |  5  1       →  3  1
----------------------------------------------------------
Li |  7  3       →  3  2       | 11  3       →  5  3
C  |  7  4  1    →  3  2  1    | 11  6  2  1 →  5  3  2  1
----------------------------------------------------------
Na | 10  6  1    →  4  2  1    | 14  8  3    →  5  4  3

Credits

This package was created with Cookiecutter and the jevandezande/poetry-cookiecutter project template.