1g_file_summary - WatsonGroupTCD/J2suscep GitHub Wiki
A summary of all input and output files is given below:
Filename | File type | Function |
---|---|---|
file1.inp | Input | Contains information about total number of paramagnetic centres and the Hamiltonian specifying the relationship between various metal centres. |
file2 | Input | Contains spin densities on the paramagnetic centres in different spin states and the energy of the corresponding states. |
file1_form.out/file_spin.out | Output | Contains information about the calculated coupling constants. |
bigg | Output | Contains information about sets of equations that yield J-values > 50 cm-1. |
singul | Output | Contains information about sets of equations that are singular and is produced by ej_calc_form. This file is required for the proper execution of the executable ej_calc. |
nrg_frm_jval_form/nrg_frm_jval | Output | Contains the approximate energy of the all possible 20.5x states (x = number of paramagnetic centres). |