QuantumATK Forum
QuantumATK => General Questions and Answers => Topic started by: GJK on November 10, 2014, 05:54
-
Hi,
In the mulliken population analysis for spin polarized calculation the results are obtained like these...It is understood that the population is split up between the apin up and spin down components.
The question is : 0 C 1.952(spin up or spin down ???
2.142(spin up or spin down???)
---------
4.094
Which is the spin up and spin down component?
+------------------------------------------------------------------------------+
| |
| Mulliken Population Report |
| |
| ---------------------------------------------------------------------------- |
| | |
| Element Total Shell | Orbitals |
| | |
| | s |
| 0 C 1.952 0.495 | 0.495 |
| 2.142 0.504 | 0.504 |
| | y z x |
| 1.426 | 0.525 0.499 0.403 |
| 1.608 | 0.532 0.505 0.570 |
| | xy zy zz-rr zx xx-yy |
| 0.031 | 0.002 0.011 0.007 0.007 0.004 |
| 0.030 | 0.002 0.011 0.007 0.007 0.003 |
| | --------------------------------------------------- |
| | s |
| 1 C 1.951 0.495 | 0.495 |
| 2.145 0.504 | 0.504 |
| | y z x |
| 1.425 | 0.524 0.499 0.402 |
| 1.610 | 0.532 0.505 0.573 |
| | xy zy zz-rr zx xx-yy |
| 0.031 | 0.002 0.011 0.007 0.007 0.004 |
-
Hi, Jananikumar
In your case,
1.952 is the spin-up electrons and 2.142 is the spin-down electrons
Bests
Fang