QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: zhangguangping on November 26, 2013, 15:35

Title: The normalization of the MPSH calculated in ATK
Post by: zhangguangping on November 26, 2013, 15:35

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?

Title: Re: The normalization of the MPSH calculated in ATK
Post by: zhangguangping on November 30, 2013, 10:56

Quote from: zhangguangping on November 26, 2013, 15:35

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.