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Search results for python orca quantum chemistry
orca-quantum-chemistry
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python
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5 search results found
Aarontools.py
⭐
33
Python tools for automating routine tasks encountered when running quantum chemistry computations.
Xyz2tab
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16
Convert XYZ data to bond lengths & angles, calculate contacts, planes and dihedral angles and print tables
Orca_uv
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9
Plots absorption spectra from from ORCA output files
Aiida Orca
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7
AiiDA Plugin for ORCA
Wailord
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5
An ORCA helper in python
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