When I print the Mulliken Population, I get the following result:
+------------------------------------------------------------------------------+
| |
| Spin Magnetic Moment |
| |
+------------------------------------------------------------------------------+
| |
| Element Spin Magnetic Moment (Bohr magneton) |
| |
| 0 Ni 1.540 |
| 1 O 0.333 |
| |
| Sum 1.873 |
+------------------------------------------------------------------------------+
| |
| Mulliken Population Report |
| |
+------------------------------------------------------------------------------+
| | |
| Element Total Shell | Orbitals |
| | |
| | s |
| 0 Ni 9.306 0.997 | 0.997 |
| 7.767 0.997 | 0.997 |
| | y z x |
| 2.987 | 0.996 0.996 0.996 |
| 2.991 | 0.997 0.997 0.997 |
| | s |
| 0.182 | 0.182 |
| 0.163 | 0.163 |
| | xy zy zz-rr zx xx-yy |
| 4.930 | 0.988 0.988 0.983 0.988 0.983 |
| 3.417 | 0.974 0.974 0.247 0.974 0.247 |
| | y z x |
| 0.000 | 0.000 0.000 0.000 |
| 0.002 | 0.001 0.001 0.001 |
| | xy zy zz-rr zx xx-yy |
| 0.050 | 0.005 0.005 0.018 0.005 0.018 |
| 0.045 | 0.005 0.005 0.014 0.005 0.014 |
| | y z x |
| 0.160 | 0.053 0.053 0.053 |
| 0.153 | 0.051 0.051 0.051 |
| | --------------------------------------------------- |
| | s |
| 1 O 3.630 0.933 | 0.933 |
| 3.297 0.902 | 0.902 |
| | y z x |
| 1.150 | 0.383 0.383 0.383 |
| 0.929 | 0.310 0.310 0.310 |
| | y z x |
| 1.509 | 0.503 0.503 0.503 |
| 1.428 | 0.476 0.476 0.476 |
| | xy zy zz-rr zx xx-yy |
| 0.017 | 0.004 0.004 0.003 0.004 0.003 |
| 0.016 | 0.004 0.004 0.001 0.004 0.001 |
| | s |
| 0.004 | 0.004 |
| 0.004 | 0.004 |
| | xy zy zz-rr zx xx-yy |
| 0.017 | 0.003 0.003 0.003 0.003 0.003 |
| 0.019 | 0.004 0.004 0.003 0.004 0.003 |
+------------------------------------------------------------------------------+
Is there a way — perhaps a code or script — to extract only the total magnetic moment value? I believe this is the number that appears after "Sum" in the Spin Magnetic Moment section.
Thank you in advance for your help.
