ArticleJournal of chemical theory and computation2021
Linear-Scaling Open-Shell MP2 Approach: Algorithm, Benchmarks, and Large-Scale Applications.
Article in Journal of chemical theory and computation, 2021. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 12 papers.
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12 citing papers in PubMed, 29 citations in OpenAlex.
- Development of Local Natural Orbital Arbitrary Order Coupled Cluster Methods and Assessment through Connected Quadruples.The journal of physical chemistry. A · 2026Article
- A Linear-Scaling Integral-Direct Explicitly Correlated Second-Order Møller-Plesset Approach.Journal of chemical theory and computation · 2026Article
- Singlet-Triplet Gap in Covalently and Weakly Bound Carbenes: Studying the Dependence on the Exchange-Correlation Functional.ACS omega · 2025Article
- Extending the Projection-Based Embedding Technique to Open-Shell Systems Using the Huzinaga Equation.Journal of chemical theory and computation · 2025Article
- Overview of Developments in the MRCC Program System.The journal of physical chemistry. A · 2025Article
- Advancing Non-Atom-Centered Basis Methods for More Accurate Interaction Energies: Benchmarks and Large-Scale Applications.The journal of physical chemistry. A · 2024Article
- Basis-Set Limit CCSD(T) Energies for Large Molecules with Local Natural Orbitals and Reduced-Scaling Basis-Set Corrections.Journal of chemical theory and computation · 2024Article
- Toward Real Chemical Accuracy on Current Quantum Hardware Through the Transcorrelated Method.Journal of chemical theory and computation · 2024Article
- Linear-Scaling Local Natural Orbital CCSD(T) Approach for Open-Shell Systems: Algorithms, Benchmarks, and Large-Scale Applications.Journal of chemical theory and computation · 2023Article
- Corrigendum: Coupled cluster theory on modern heterogeneous supercomputers.Frontiers in chemistry · 2023Article
- Coupled cluster theory on modern heterogeneous supercomputers.Frontiers in chemistry · 2023Article
- Stability of Carbocyclic Phosphinyl Radicals: Effect of Ring Size, Delocalization, and Sterics.Inorganic chemistry · 2022Article
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Authors and funding
4 authors at 1 institution in 1 country.
Funding
No grant is acknowledged in the PubMed record.
Abstract
A linear-scaling local second-order Møller-Plesset (MP2) method is presented for high-spin open-shell molecules based on restricted open-shell (RO) reference functions. The open-shell local MP2 (LMP2) approach inherits the iteration- and redundancy-free formulation and the completely integral-direct, OpenMP-parallel, and memory and disk use economic algorithms of our closed-shell LMP2 implementation. By utilizing restricted local molecular orbitals for the demanding integral transformation step and by introducing a novel long-range spin-polarization approximation, the computational cost of RO-LMP2 approaches that of closed-shell LMP2. Extensive benchmarks were performed for reactions of radicals, ionization potentials, as well as spin-state splittings of carbenes and transition-metal complexes. Compared to the conventional MP2 reference for systems of up to 175 atoms, local errors of at most 0.1 kcal/mol were found, which are well below the intrinsic accuracy of MP2. RO-LMP2 computations are presented for challenging protein models of up to 601 atoms and 11 000 basis functions, which involve either spin states of a complexed iron ion or a highly delocalized singly occupied orbital. The corresponding runtimes of 9-15 h obtained with a single, many-core CPU demonstrate that MP2, as well as spin-scaled MP2 and double-hybrid density functional methods, become widely accessible for open-shell systems of unprecedented size and complexity.
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