Multi-configurational Self-consistent Field - Restricted Active Space SCF

Restricted Active Space SCF

Since the number of CSFs quickly increases with the number of active orbitals, along with the computational cost, it may be desirable to use a smaller set of CSFs. One way to make this selection is to restrict the number of electrons in certain subspaces, done in the restricted active space SCF method (RASSCF). One could, for instance, allow only single and double excitations from some strongly-occupied subset of active orbitals, or restrict the number of electrons to at most 2 in another subset of active orbitals.

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