DOE OSTI · 2581933
Mapping spin contamination-free potential energy surfaces using restricted open-shell methods with Grassmannians
Abstract
The Lagrange-based Grassmann interpolation (G-Int) method has been extended for open-shell systems using restricted open-shell methods in building spin contamination-free potential energy surfaces.
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Tan, Jake (ORCID:0000000181413891), Lao, Ka (ORCID:000000023993536X). 2024-01-01. Mapping spin contamination-free potential energy surfaces using restricted open-shell methods with Grassmannians. https://doi.org/10.1039/d3cp05437c
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