Home ยป “Efficient Strategy for Spin Contamination-Free Potential Energy Surfaces Using Lagrange-Based Grassmann Interpolation and Restricted Open-Shell Methods”

“Efficient Strategy for Spin Contamination-Free Potential Energy Surfaces Using Lagrange-Based Grassmann Interpolation and Restricted Open-Shell Methods”

by satcit

https://pubmed.ncbi.nlm.nih.gov/38113092

The Lagrange-based Grassmann interpolation method combined with restricted open-shell methods and scaled Gauss-Chebyshev quadrature provides an efficient and robust strategy for constructing spin contamination-free potential energy surfaces.

You may also like

Leave a Comment