Hi.
How can I select atoms in NMR calculation of CASTEP?
In NMR CASTEP, the chemical shielding tensor of all atoms in supercell are calculated.
I wanna calculate those for the sleceted atoms in the supercell. Is it possible?
Please give me your advice.
How can I select atoms in NMR calculation of CASTEP?
In NMR CASTEP, the chemical shielding tensor of all atoms in supercell are calculated.
I wanna calculate those for the sleceted atoms in the supercell. Is it possible?
Please give me your advice.