ArticleJournal of chemical theory and computation2025
An Improved Virtual Orbital Driven Similarity Renormalization Group Approach for Core-Ionized and Core-Excited States.
Article in Journal of chemical theory and computation, 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 1 paper.
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1 citing paper in PubMed.
- Accurate Core-Level Ionization Energies from an Affordable Second-Order Approach.Journal of chemical theory and computation · 2026Article
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2 authors.
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Abstract
This work combines the multireference driven similarity renormalization group (DSRG) with a reference state obtained using improved virtual orbitals (IVOs) and generalized active space configuration interaction (GASCI) to model core-ionized and core-excited states without costly orbital optimizations. We test the accuracy of the resulting IVO-GASCI-DSRG method combined with three truncation levels across four data sets of molecules containing first-row elements (small molecules, potential energy surfaces, small-to-medium molecules, and X-ray absorption spectra). It is found that the IVO-GASCI-DSRG approach with an active space consisting of three GAS spaces and third-order perturbative corrections (IVO-GASCI[3]-DSRG-MRPT3) strikes the best balance between cost and accuracy. This method exhibits good agreement with the most accurate DSRG truncation scheme based on self-consistent orbitals on small-molecule benchmarks, and it is capable of accurately predicting the potential energy surfaces of core-excited and core-ionized states of CO, N
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