Relaxed spinorbital density matrix / natural orbitals from TCE engine


Click here for full thread
  • Guest -
Hi nwchem gurus,

We are trying to get access to the above density matrix,
for an *open shell* system, using the TCE engine.

We've succeeded in calculating the dipole moment and solving
the Lamda equations ... so the information is there ...

How do we print the density matrix out?

We need to read it into another program and analyse it ...

cheers,

--dylan