CASPT2: non-symmetrized off-diagonal elements of the effective Hamiltonian

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Posted by Marcin Andrzejak on June 13, 2010 at 22:47:21:

I am trying to get insight into the off-diagonal elements of the non-symmetric effective Hamiltonian.

As default, CASPT2 prints out only the symmetrized values and I could not find the right key-word to tell the program to print also the non-symmetrized Hamiltonian matrix.

Can anyone help me with that one?
Thanks!
Marcin Andrzejak

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