Related Experiment Video
Updated: Jun 9, 2026
10:03
Characterization of Electrode Materials for Lithium Ion and Sodium Ion Batteries Using Synchrotron Radiation Techniques
Published on: November 11, 2013
26.1K
Psi4 1.1: An Open-Source Electronic Structure Program Emphasizing Automation, Advanced Libraries, and
Robert M Parrish1, Lori A Burns1, Daniel G A Smith1
1Center for Computational Molecular Science and Technology, School of Chemistry and Biochemistry, School of Computational Science and Engineering, Georgia Institute of Technology , Atlanta, Georgia 30332-0400, United States.
Journal of Chemical Theory and Computation
|May 11, 2017
Summary
The Psi4 quantum chemistry program
Area of Science:
- Computational Chemistry
- Quantum Chemistry
- Electronic Structure Theory
Background:
- Psi4 is a widely used ab initio electronic structure program.
- Previous versions required complex manual setup for advanced calculations.
Purpose of the Study:
- To introduce major updates in Psi4 version 1.1.
- To enhance automation, workflow integration, and add new theoretical methods.
Main Methods:
- Major code refactoring to a Python module for workflow integration.
- Implementation of density fitting, Cholesky decomposition, and Laplace denominators.
- Rewritten build system for improved interoperability.
Main Results:
- Automated complex tasks like geometry optimization with advanced extrapolation methods.
- Enhanced integration with other Python tools for complex computational chemistry workflows.
- Addition of numerous new theoretical methods and analyses.
Conclusions:
- Psi4 1.1 significantly enhances usability and expands computational capabilities.
- The update facilitates more complex and automated quantum chemistry research.
More Related Videos
Related Concept Videos
02:28Electronic Structure of Atoms
An atom comprises protons and neutrons, which are contained inside the dense, central core called the nucleus, with electrons present around the nucleus. Taking into account the wave–particle duality of electrons and the uncertainty in position around the nucleus, quantum mechanics provides a more accurate model for the atomic structure. It describes atomic orbitals as the regions around the nucleus where electrons of discrete energy exist, characterized by four quantum numbers: n, l, ml, and...
02:37VSEPR Theory
Valence shell electron-pair repulsion theory (VSEPR theory) enables us to predict the molecular structure around a central atom from an examination of the number of bonds and lone electron pairs in its Lewis structure. The VSEPR model assumes that electron pairs in the valence shell of a central atom will adopt an arrangement that minimizes repulsions between these electron pairs by maximizing the distance between them. The electrons in the valence shell of a central atom form either bonding...