ArticleThe journal of physical chemistry. A2025
X2C Hamiltonian Models in ReSpect: Bridging Accuracy and Efficiency.
Article in The journal of physical chemistry. A, 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 2 papers.
What it found
Each row is one number read from the abstract, on the scale the paper reported it, with its interval. Left of the dashed line favours the treatment, right favours the comparator. Under each row is the sentence it came from. New to these charts? A ten-minute tutorial.
The abstract states no effect estimate the extractor could read, or names no intervention and outcome on the map, so this paper lights no cell and moves no belief. It is still indexed, cited and linked below.
The trial behind it
Trials whose registry record cites this paper, or whose number appears in the abstract. A trial that started after this paper was published is citing it as background, not reporting it.
Neither the registry nor the abstract names a trial number. If this is a trial report, that itself is worth knowing.
Who cites it
2 citing papers in PubMed.
- Toward Accurate RIXS Spectra at Heavy Element Edges: A Relativistic Four-Component and Exact Two-Component TDDFT Approach.Journal of chemical theory and computation · 2026Article
- Light-Induced Persistent Electronic Chirality in Achiral Molecules Probed with Time-Resolved Electronic Circular Dichroism Spectroscopy.The journal of physical chemistry letters · 2025Article
Corrections and comments
PubMed lists nothing against this paper. Absence here is not a guarantee, only a check that was made.
Authors and funding
12 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
Since its inception, the ReSpect program has been evolving to provide powerful tools for simulating spectroscopic processes and exploring emerging research areas, all while incorporating relativistic effects, particularly spin-orbit interactions, in a fully variational manner. Recent developments have focused on exact two-component (X2C) Hamiltonian models that go beyond the standard one-electron X2C approach by incorporating two-electron picture-change corrections. This paper presents the theoretical foundations of two distinct atomic mean-field X2C models, amfX2C and extended eamfX2C, which offer computationally efficient and accurate alternatives to fully relativistic four-component methods. These models enable simulations of complex phenomena such as time-resolved pump-probe spectroscopies and cavity-modified molecular properties, which would otherwise be computationally prohibitive. ReSpect continues to evolve, providing state-of-the-art quantum chemical methods and postprocessing tools, all available free of charge through our Web site (www.respectprogram.org) to support researchers exploring relativistic effects across various scientific disciplines.
Identifiers
What OpenQuestion holds
Registered trials
Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.