Abstract:In the variational subspace valence bond (VSVB)1 method the electronic orbitals comprising the wave function correspond to chemically meaningful objects such as bonds, lone pairs, atomic cores, and so on. Selected regions of a molecule (for example, a single chemical bond, as opposed to all the bonds) can be modeled with different levels of basis set and possible methods for modeling correlation from the other regions. The interactions between the components of a molecule (say, a bond and a neighboring orbital… Show more
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