The normalization of the MPSH calculated in ATK

[zhangguangping]

Dear ATK users:

The analysis tool-MPSH is widely used in ATK two-probe system calculations. However, there is a question: does the MPSH molecular orbital normalized since we extract a sub Hamiltonian and diagonalize it?

[zhangguangping]

Dear ATK users:

The analysis tool-MPSH is widely used in ATK two-probe system calculations. However, there is a question: does the MPSH molecular orbital normalized since we extract a sub Hamiltonian and diagonalize it?

Thanks for everyone's attention to this thread.
I have found the answer, it is absolutely Yes.