0 99999999 8065.47800 0000000
10 14 0 0 1 1 INTER0
1 2 1 12 1 10 00 9 00000000 8065.4780 .00 0 1
P06 D08
P05 D09
Ni2+ 1 1
Ni2+ 2 1
-99999999.
| The section above is the input for the first calculation. It is a dipole calculation from d8 to p5d9. The number of interacting shells is set to zero with INTER0. Therefore the two lines below the configuration contain no parameters, but just text. For a detailed explanation of all numbers see ni2.rcg. Below: The input for the second calculation. The dipole calculation from d9L to p5d10L The ligand states are represented as d-states |
0 99999999 8065.47800 0000000
10 14 0 0 1 1 INTER0
1 3 1 13 1 10 00 9 00000000 8065.4780 .00 0 1
P06 D09 D09
P05 D10 D09
Ni2+ 1 2
Ni2+ 2 2
-99999999.
0 99999999 8065.47800 0000000
10 14 0 4 0 4 INTER2 shell03000000
1 3 1 13 1 10 00 9 00000000 8065.4780 .00 0 1
P06 D08 D10
P06 D09 D09
NI2+ 2P06 3D08 4 0.0000 12.2341 7.5971 0.0832 0.0000HR99999999
NI2+ 2P06 3D09 4 0.0000 0.0742 HR99999999
-99999999.
0 99999999 8065.47800 0000000
10 14 0 4 0 4 INTER2 shell03000000
1 3 1 13 1 10 00 9 00000000 8065.4780 .00 0 1
P05 D09 D10
P05 D10 D09
NI2+ 2P05 3D09 6 0.0 11.5072 0.1022 7.7213 5.7874HR99999999
3.2914
NI2+ 2P05 3D10 8 0.0 11.5092 HR99999999
-99999999.
-1