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acebgit / gmatrix_state_interaction

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.

quantum-chemistry rasci q-chem g-tensor

Updated Nov 9, 2025
Python

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rasci

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acebgit / gmatrix_state_interaction

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