Python interface for Q-Chem
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Updated
Feb 26, 2026 - Python
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q-chem
Here are 4 public repositories matching this topic...
A Python module for scripting with Q-Chem
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Aug 16, 2022 - Python
A Python command-line toolkit for the end-to-end analysis of Q-Chem TDDFT calculations, bridging spectral features to representative molecular structures.
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Aug 26, 2025 - Python
Python program to compute molecular g-matrices using for any multiplicity, integrated within PyQChem. Parses Q-Chem outputs to build effective Hamiltonians and obtain spin–orbit-coupled states for g-matrix analysis.
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Nov 9, 2025 - Python
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