ArticleJournal of chemical theory and computation2017
Psi4 1.1: An Open-Source Electronic Structure Program Emphasizing Automation, Advanced Libraries, and Interoperability.
Article in Journal of chemical theory and computation, 2017. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 220 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
220 citing papers in PubMed.
- Tuning σ‑Hole Chalcogen···Nitrogen Bonding Between CACS omega · 2026Article
- Hierarchical generative modeling for the design of multi-component systems.Journal of cheminformatics · 2026Article
- Structural, Aromatic, Optical and Reactive Features of CNanomaterials (Basel, Switzerland) · 2026Article
- Theoretical insights into two types of Se···N Chalcogen Bonds between phenylselenium halides (PhSeX, X = F, Cl, Br, I) and pyridine: perpendicular versus linear binding modes via tunable σ-holes.Journal of molecular modeling · 2026Article
- Solvent-Desorption-Induced Formation of a Long-Period Polymorph Yielding a High-Performance Porphyrin-Based Organic Semiconductor.Advanced science (Weinheim, Baden-Wurttemberg, Germany) · 2026Article
- Fragment-Based Discovery of KLK6 and KLK7 Inhibitors.Journal of chemical information and modeling · 2026Article
- Bridging the accuracy-speed divide in reactive molecular dynamics with QuantaMind MD.Science advances · 2026Article
- BONAFIDE: a Python framework for the calculation of local features for atoms and bonds in molecules.Journal of cheminformatics · 2026Article
- Dual pKa Lipid Nanoparticles for Lung-tropic mRNA Delivery and pH-Programmed Endosomal Escape.Advanced science (Weinheim, Baden-Wurttemberg, Germany) · 2026Article
- Article
- Drude polarizable force field for phosphorylated polypeptides and proteins.Biophysical journal · 2026Article
- Predicting Density and Elucidating the Thermodynamic Drivers of Viscosity in Carboxy-Functionalized Imidazolium Ionic Liquids.Molecules (Basel, Switzerland) · 2026Article
- C-H···AuJournal of the American Chemical Society · 2026Article
- Computational Study of Arsenite Binding to Tetraglycine: Structural and Energetic Insights.Chemistry, an Asian journal · 2026Article
- Reparameterization of the Amber RNA Force Field Non-Bonded Terms.bioRxiv : the preprint server for biology · 2026Article
- Article
- Calix[4]arene Design for Enhanced Carbon Capture via Topological Learning.Chemistry (Weinheim an der Bergstrasse, Germany) · 2026Article
- Investigating the electrostatics underlying activation of the βBiochimica et biophysica acta. Biomembranes · 2026Article
- ASH: A Multi-Scale, Multi-Theory Modeling Program.Journal of computational chemistry · 2026Article
- Article
160 more citing papers are in PubMed but not listed here.
Corrections and comments
PubMed lists nothing against this paper. Absence here is not a guarantee, only a check that was made.
Authors and funding
26 authors.
Funding
Abstract
Psi4 is an ab initio electronic structure program providing methods such as Hartree-Fock, density functional theory, configuration interaction, and coupled-cluster theory. The 1.1 release represents a major update meant to automate complex tasks, such as geometry optimization using complete-basis-set extrapolation or focal-point methods. Conversion of the top-level code to a Python module means that Psi4 can now be used in complex workflows alongside other Python tools. Several new features have been added with the aid of libraries providing easy access to techniques such as density fitting, Cholesky decomposition, and Laplace denominators. The build system has been completely rewritten to simplify interoperability with independent, reusable software components for quantum chemistry. Finally, a wide range of new theoretical methods and analyses have been added to the code base, including functional-group and open-shell symmetry adapted perturbation theory, density-fitted coupled cluster with frozen natural orbitals, orbital-optimized perturbation and coupled-cluster methods (e.g., OO-MP2 and OO-LCCD), density-fitted multiconfigurational self-consistent field, density cumulant functional theory, algebraic-diagrammatic construction excited states, improvements to the geometry optimizer, and the "X2C" approach to relativistic corrections, among many other improvements.
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.