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Yang Guo, Kantharuban Sivalingam, Vijay Gopal Chilkuri, Frank Neese

Public reference bibliography and cataloged PDF materials authored or published by Yang Guo, Kantharuban Sivalingam, Vijay Gopal Chilkuri, Frank Neese.

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Approximations of density matrices in N-electron valence state second-order perturbation theory (NEVPT2). III. Large active space calculations with selected configuration interaction reference

Year: 2025 • Source: hal.science • Listed PDF

In multi-reference (MR) methods, addressing systems with large active spaces remains a challenge in the field. In Papers I and II of this series, we demonstrated that full rank N-electron valence state second-order pertu...