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Since we've invested so much on compile-time correctness, we should make sure that the foundational relativistic objects are implemented first! |
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We would like to implement and extend our current RHF routines in order to support Dirac- HF calculations.
Which basissets are used in these calculations? Or do we 'incorporate physics' (i.e. the magnetic/kinetic balance condition) in the basis functions through the one- and two-electron integrals immediately?
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