The two faces of static correlation
Restricted Hartree-Fock (RHF) and UHF wavefunctions for beryllium-like ions with nuclear charge 3 ≤ Z ≤ 5 are found using a near-complete Slater basis set. The triplet (RHF → UHF) instability and correlation energy are investigated as a function of Z and we find that the instability vanishes for Z > 4.5. We reproduce this surprising behavior using a minimal-basis model and, by comparing with the stretched H(2) molecule, conclude that "static" (also known as nondynamical, near-degeneracy,...[Show more]
|Collections||ANU Research Publications|
|Source:||The Journal of Chemical Physics|
|01_Hollett_The_two_faces_of_static_2011.pdf||194.73 kB||Adobe PDF|
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