diagonalization of SO complex hamiltonian

Posted by little hu on December 20, 2012 at 08:30:25:

I have a question about diagonalization of Spin-orbit Hamiltonian to ask for help.

The RASSI-SO printout will give the list of SPIN-FREE ENERGIES, followd by Complex SO-Hamiltonian matrix elements and Eigenvalues of complex Hamiltonian.

I made two matrix A and B:

A is diagonal matrix with the SPIN-FREE ENERGIES being the diagonal elements.

B is the matrix within the printed Complex SO-Hamiltonian matrix elements.

However, I use MABLAB to diagonalize matrix (A+B), input as eig(A+B). But the eigenvalues by eig(A+B) are not equal to the Eigenvalues of complex Hamiltonian printed out by RASSI.

I am puzzled by this. Why are they not equal?
Thank you for help!

Follow Ups:

Post a Followup

Name:
E-Mail:

Subject:

if B is 1s22s22p1, what is Li?

Passfield:

Comments:
: I have a question about diagonalization of Spin-orbit Hamiltonian to ask for help. : The RASSI-SO printout will give the list of SPIN-FREE ENERGIES, followd by Complex SO-Hamiltonian matrix elements and Eigenvalues of complex Hamiltonian. : I made two matrix A and B: : A is diagonal matrix with the SPIN-FREE ENERGIES being the diagonal elements. : B is the matrix within the printed Complex SO-Hamiltonian matrix elements. : However, I use MABLAB to diagonalize matrix (A+B), input as eig(A+B). But the eigenvalues by eig(A+B) are not equal to the Eigenvalues of complex Hamiltonian printed out by RASSI. : I am puzzled by this. Why are they not equal? : Thank you for help!

[ Follow Ups ] [ Post Followup ] [ Molcas user's WWWBoard ]