A simple way to test for collinearity in spin symmetry broken wave functions: general theory and application to generalized Hartree Fock

The Journal of Chemical Physics
David W SmallMartin Head-Gordon

Abstract

We introduce a necessary and sufficient condition for an arbitrary wavefunction to be collinear, i.e., its spin is quantized along some axis. It may be used to obtain a cheap and simple computational procedure to test for collinearity in electronic structure theory calculations. We adapt the procedure for Generalized Hartree Fock (GHF), and use it to study two dissociation pathways in CO2. For these dissociation processes, the GHF wave functions transform from low-spin Unrestricted Hartree Fock (UHF) type states to noncollinear GHF states and on to high-spin UHF type states, phenomena that are succinctly illustrated by the constituents of the collinearity test. This complements earlier GHF work on this molecule.

References

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Citations

Feb 17, 2017·Journal of Chemical Theory and Computation·Alain C Vaucher, Markus Reiher
Jan 15, 2018·The Journal of Chemical Physics·Lena C JakeGustavo E Scuseria
Dec 6, 2017·Journal of Chemical Theory and Computation·Thomas M HendersonGustavo E Scuseria
Aug 9, 2021·The Journal of Chemical Physics·Hugh G A BurtonPierre-François Loos
Dec 29, 2020·Journal of Chemical Theory and Computation·Hugh G A Burton, David J Wales
Feb 7, 2019·The Journal of Physical Chemistry. a·Shadan Ghassemi TabriziMartin Kaupp

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