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generalization of g-tensor program
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acebreiro committed Oct 26, 2023
1 parent bcd5da9 commit 1b6d691
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2 changes: 1 addition & 1 deletion pyqchem/tools/gtensor_test.py
Original file line number Diff line number Diff line change
Expand Up @@ -22,7 +22,7 @@
print("---------------------")
print("- File selected: ", qchem_output)
print("- Number of states in output: ", totalstates)
print("- Selected states selected: ", nstates)
print("- Selected states: ", nstates)
print('g-factor (x, y, z):', np.round(g_shifts.real[0], 3), ',', np.round(g_shifts.real[1], 3), ',',
np.round(g_shifts.real[2], 3))
print('')

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