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Robust relativistic CASSCF

posted Sep 25, 2016, 1:32 PM by Toru Shiozaki
We have generalized the second CASSCF implementation to relativistic CASSCF! So far it is only with the Dirac-Coulomb Hamiltonian, but it will be extended to the Gaunt and Breit interaction, too. I expect that the code is still somewhat buggy, so let us know if you hit some strange behavior.