https://www.selleckchem.com/pr....oducts/vafidemstat.h
We propose and numerically demonstrate that highly correlated electronic wavefunctions such as those of configuration interaction, the cluster expansion, and so on, and electron wavepackets superposed thereof can be analyzed in terms of one-electron functions, which we call energy natural orbitals (ENOs). As the name suggests, ENOs are members of the broad family of natural orbitals defined by Löwdin, in that they are eigenfunctions of the energy density operator. One of the major characteristics is that the (orbital) energies of al
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