Comments (1)
gustavojra
commented on September 4, 2024
Hi @Nick-Mul,
I have not implemented any time of atomic charges on Fermi. But if you want to compute them yourself, using say Hartree-Fock, you should be able to retrieve the atomic orbitals from the wavefunction object and build the necessary density matrix!
Note that the exact values will depend on both the level of theory and type of partial charges method you decide to use!
from fermi.jl.
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from fermi.jl.