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A flexible ab-initio quantum chemistry library for (parameterized) configuration interaction calculations.

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Python 3

PyCI

PyCI is a flexible quantum chemistry Configuration Interaction library for Python 3.

PyCI is distributed under the GNU General Public License version 3 (GPLv3). See http://www.gnu.org/licenses/ for more information.

See http://pyci.qcdevs.org/ for up-to-date installation and usage instructions, as well as for tutorials and the API reference.

Citing PyCI

See the CONTRIBUTORS file.

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A flexible ab-initio quantum chemistry library for (parameterized) configuration interaction calculations.

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  • C++ 55.2%
  • Python 38.4%
  • Jupyter Notebook 5.6%
  • Other 0.8%
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