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wien2k:軌道ポテンシャル

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wien2k:軌道ポテンシャル [2020/07/03 14:01]
koudai [計算方法] 		wien2k:軌道ポテンシャル [2020/07/03 14:04]
koudai [計算方法]
Line 49: Line 49:
 2  1 2      index of atom, number of l, l 2  1 2      index of atom, number of l, l
   1               nsic 0..AMF, 1..SIC, 2..HFM   1               nsic 0..AMF, 1..SIC, 2..HFM
- 0.88   0      U J (Ry) + 0.44   0      U J (Ry) 
- 0.88   0      U J (Ry)+ 0.44   0      U J (Ry)
 </file> </file>
     * https://wien.zeus.theochem.tuwien.ac.narkive.com/dV0E1fCH/how-to-include-d-and-f-states-in-calculation     * https://wien.zeus.theochem.tuwien.ac.narkive.com/dV0E1fCH/how-to-include-d-and-f-states-in-calculation
wien2k/軌道ポテンシャル.txt · Last modified: 2021/06/27 22:04 (external edit)

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