Jove
Visualize
Contact Us
JoVE
x logofacebook logolinkedin logoyoutube logo
ABOUT JoVE
OverviewLeadershipBlogJoVE Help Center
AUTHORS
Publishing ProcessEditorial BoardScope & PoliciesPeer ReviewFAQSubmit
LIBRARIANS
TestimonialsSubscriptionsAccessResourcesLibrary Advisory BoardFAQ
RESEARCH
JoVE JournalMethods CollectionsJoVE Encyclopedia of ExperimentsArchive
EDUCATION
JoVE CoreJoVE BusinessJoVE Science EducationJoVE Lab ManualFaculty Resource CenterFaculty Site
Terms & Conditions of Use
Privacy Policy
Policies

Related Experiment Videos

Quantum chemistry in parallel with PQS.

Jon Baker1, Krzystof Wolinski, Massimo Malagoli

  • 1Parallel Quantum Solutions, 2013 Green Acres Road, Suite A, Fayetteville, Arkansas 72703, USA. baker@pqs-chem.com

Journal of Computational Chemistry
|July 11, 2008
PubMed
Summary
This summary is machine-generated.

Related Concept Videos

You might also read

Related Articles

Articles linked to this work by shared authors, journal, and citation graph.

Sort by
Same author

Anterior Cruciate Ligament Tear Location in National Football League Athletes Based on Magnetic Resonance Imaging.

HSS journal : the musculoskeletal journal of Hospital for Special Surgery·2025
Same author

Recycling of Agricultural Film Wastes for Use as a Binder in Building Composites.

Materials (Basel, Switzerland)·2025
Same author

The Impact of Biochar Used in Repairs to Historical Buildings on Public Health.

International journal of environmental research and public health·2022
Same author

Prevalence of subclinical endometritis in dairy cows that recovered after treatment of clinical endometritis with cephapirin and PGF<sub>2α</sub>.

Theriogenology·2022
Same author

Cytokines and Neurodegeneration in Epileptogenesis.

Brain sciences·2022
Same author

Aglepristone Administration in Mid-Proestrus Reduces the LH Peak but Does Not Prevent Ovulation in the Bitch.

Animals : an open access journal from MDPI·2021
Same journal

The Anionic States of Ubiquinone Characterized by Second-Order Approximate Coupled-Cluster Theory.

Journal of computational chemistry·2026
Same journal

Hydrogen Bond Energy Estimation in Large Molecular Clusters via the Method of Synergistic Cyclic Cooperativity: A Software Update H-BEE 2.0.

Journal of computational chemistry·2026
Same journal

The Intricate Mechanism of Nitric Oxide Synthase.

Journal of computational chemistry·2026
Same journal

A Molecular "Thermometer" for Measuring Effective Non-Local Exchange.

Journal of computational chemistry·2026
Same journal

Insights to Orientation Dependence of Molecular Conduction Modeled by High-Level Quantum Embedding.

Journal of computational chemistry·2026
Same journal

AutoSTOP-RT-TDDFT: Adaptive and Selected Real-Time Time-Dependent Density Functional Theory for Simulation of X-Ray Absorptions.

Journal of computational chemistry·2026
See all related articles

The Parallel Quantum Solutions (PQS) ab initio program package, version 4.0, now efficiently handles large molecular calculations on Linux clusters. It offers advanced functionalities with a user-friendly graphical interface for broader scientific accessibility.

Area of Science:

  • Computational Chemistry
  • Quantum Chemistry
  • Scientific Software Development

Background:

  • The Parallel Quantum Solutions (PQS) program package, originating from the TEXAS program in the 1970s, was initially designed for parallel computing on Linux clusters.
  • Its development aimed to enable ab initio calculations on molecules with at least 100 atoms and 1000 basis functions with limited memory.

Purpose of the Study:

  • To detail the capabilities and performance of the latest release, version 4.0, of the PQS ab initio program package.
  • To highlight advancements in parallel computing for quantum chemistry.
  • To showcase the integration of a graphical user interface for enhanced usability.

Main Methods:

  • Utilizing parallel processing on Linux clusters for ab initio calculations.

Related Experiment Videos

  • Implementing advanced algorithms for high-level quantum chemical methods (DFT, MP2, CI, Coupled-Cluster).
  • Developing a graphical user interface for molecular modeling, job submission, and data visualization.

    • Main Results:

    • Version 4.0 of PQS supports high-accuracy calculations on systems with thousands of basis functions using small Linux clusters (4-32 nodes).
    • The software demonstrates efficient performance for large-scale ab initio computations.
    • A comprehensive graphical user interface has been successfully integrated, streamlining the computational workflow.

    Conclusions:

    • The latest PQS release (v4.0) significantly enhances the feasibility of large-scale, high-accuracy quantum chemical calculations on accessible hardware.
    • The integrated GUI simplifies complex computational tasks, promoting wider adoption in scientific research.
    • PQS continues to be a powerful tool for advancing computational chemistry research.