ArticleJournal of chemical theory and computation2023
Semiempirical Methods for Molecular Systems in Strong Magnetic Fields.
Article in Journal of chemical theory and computation, 2023. 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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Who cites it
1 citing paper in PubMed, 7 citations in OpenAlex.
- Equation-of-Motion Coupled-Cluster Variants in Combination with Perturbative Triples Corrections in Strong Magnetic Fields.Journal of chemical theory and computation · 2025Article
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Authors and funding
2 authors at 1 institution in 2 countries.
Funding
No grant is acknowledged in the PubMed record.
Abstract
A general scheme is presented to extend semiempirical methods to include the effects of arbitrary strength magnetic fields, while maintaining computational efficiency. The approach utilizes three main modifications; a London atomic orbital (LAO) basis set is introduced, field-dependent kinetic energy corrections are added to the model Hamiltonian, and spin-Zeeman interaction energy terms are included. The approach is applied to the widely available density-functional tight-binding method GFN1-xTB. Considering the basis set requirements for the kinetic energy corrections in a magnetic field leads to two variants: a single-basis approach GFN1-xTB-M0 and a dual-basis approach GFN1-xTB-M1. The LAO basis in the latter includes the appropriate nodal structure for an accurate representation of the kinetic energy corrections. The variants are assessed by benchmarking magnetizabilities and nuclear magnetic resonance shielding constants calculated using weak magnetic fields. Remarkably, the GFN1-xTB-M1 approach also exhibits excellent performance for strong fields, |
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Registered trials
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