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You will need to compute the nonadiabatic couplings. |
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There is also an implementation for NACs in this repository for regular SA-CASSCF. Example Also, this issue is related to #735; though I think with different outcomes desired. |
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Another person recently asked here about the potential for DBOCs to be calculated in PySCF. For a (very small) list of software that can do them, see here. |
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Hey there! I was wondering if anyone could help me with a little problem I'm having. I'm trying to calculate the diagonal Born-Oppenheimer correction for the H2 molecule with pyscf using the built-in functions. Would anyone be so kind as to show me how to do this at the CCSD or CISD level? Thanks in advance! 😊
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