===== On the Coding of the Aggregate Spin Number =====
back to [[general#format_of_quantum_numbers|Documentaion for SPFIT and SPCAT]]
The **aggregate spin number** is used in the **SPFIT** and **SPCAT** programs whenver more than six quantum numbers are needed to descibe a state – even if some of the quantum numbers are redundant. It can be decoded using information provided in the **.fit** file or the **.out** file after the list of parameters in both cases. The NH2 example is used, in which //S// = 1/2, //I//N = 1, and //I//H = 1/2 for both H nuclei and **N** + **S** = **J**; **J** + **I**N = **F**1; **I**H1 + **I**H2 = **I**tot; and **F**1 + **I**tot = **F**.
**Please note:** The coding will be the same for equivalent spin combinations, meaning one spin of 1/2, one spin of 1, and two equivalent spins of 1/2. The coding will be different for other spin combinations, e. g. two spins of 1/2 and two equivalent spins of 1/2 with PH2 as an example or one spin of 1, one spin of 1/2 and two equivalent spins of 1/2 with 13CH2 as an example.
BLOCK - WT - SYM - V - TSP - N - other quanta (rel. to F=0 )
1 1 0 0 0 -2.5 -2.0 -1.0 1.0
**TSP** is the aggregate spin number, here 0. Subsequently, //N// and the other quanta (//J//, //F//1, and //I//tot) are given **relative to //F// = 0**.\\
If we take, for example, line number 12:
3 3 1 0 0 6 4 1 3 0 0 7 11686.80
we see that for the upper state we have //N// = 3, hence //F// = 3 + 2.5 = 6 – 0.5 = 5.5, //J// = 3.5, //F//1 = 4.5, and finally //I//tot = 1.0 is redundant.\\
Similarly for the upper state: //N// = 4, hence //F// = 6.5, //J// = 4.5, //F//1 = 5.5, and finally //I//tot = 1.0 is again redundant.\\
For **TSP** = 1 we find:
2 1 1 0 1 -1.5 -1.0 0.0 0.0
For example in line 21 there is **TSP** = 1 twice:
5 2 3 0 1 7 6 1 6 0 1 8 8749.68
For the upper and lower state, respectively:\\
//N// = 5, //N// = 5.5, //F//1 = 6.5, //I//tot = 0.0, and //F// = 6.5.\\
//N// = 6, //N// = 6.5, //F//1 = 7.5, //I//tot = 0.0, and //F// = 7.5.
back to [[general#format_of_quantum_numbers|Documentaion for SPFIT and SPCAT]]