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Yes it should be. Here is an example for a CCSD calculation of a custom (real) Hamiltonian: https://github.com/pyscf/pyscf/blob/master/examples/cc/40-ccsd_custom_hamiltonian.py Depending on the way in which your Hamiltonian is complex, you'll have to choose an appropriate mean-field and CC method to use. |
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I mean Hamiltonian, Fock matrix with complex numbers. Provided examples works only with real Hamiltonian and eris |
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Does it break spin symmetry (like spin-orbit would) or no? |
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Dear users and developers. Is it possible to use ccsd sobroutine in pyscf with custom compex hamiltonian?
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