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Results tagged with orbitals
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user 16622
An orbital is a one-electron wavefunction, usually derived by solving the Schrodinger equation. This tag applies to questions about all forms of orbitals; additionally, questions about the construction and properties of molecular orbitals should be tagged with [molecular-orbital-theory].
6
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Negative LUMO Energy
During the (DFT-)computations that I have done over the last years, it happened quite often that I got negative energies for the LUMO and many times also for a bunch of virtual orbitals. …
7
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Is the 5d orbital involved in triiodide ion?
Per Iodine I take the 5s, the three 5p and the five 5d orbitals into my active space. This leads to CAS(22,27), 22 electrons in 27 orbitals, which is not feasible using regular CAS. … But as the average occupation numbers show, the occupation of 5d-orbitals is low.) …