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Additional term in making matrix elements of similarily transformed hamiltonian

Open DavidGoing opened this issue 3 years ago • 1 comments

In the code of making matrix elements of similarily transformed hamiltonian(coupled cluster/RHF/helper_cchbar). image The notes tell that these term only differ by one sign. However, additional term appears in build_Hovvo, making the hamiltonian no longer antisymmetric. image I am wondering what happened and why this term is needed.

DavidGoing avatar Apr 06 '22 08:04 DavidGoing

In a spin-adapted RHF formalism, these two terms are distinct. Antisymmetry of the integrals and HBAR matrix elements only applies in a spin-orbital formulation.

lothian avatar Apr 06 '22 19:04 lothian