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PSI4 1.1 Paper!

Our latest paper, PSI4 1.1: An Open-Source Electronic Structure Program Emphasizing Automation, Advanced Libraries, and Interoperability, is available from the Journal of Chemical Theory and Computation

Recent PSI4 News

PSI4 1.1 was released on May 19, 2017. download
release notes

PSI4 Capabilities

Coupled Cluster Methods
Large-Scale SAPTn
Response Properties
Analytic Gradients

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PSI4 Code Updates

18 hours ago by Lori A. Burns: <br/> Update samples<br/> 18 hours ago by Lori A. Burns:
Update samples

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What is PSI4?

PSI4 is an open-source suite of ab initio quantum chemistry programs designed for efficient, high-accuracy simulations of a variety of molecular properties. We can routinely perform computations with more than 2500 basis functions running serially or in parallel.



Development of Psi and associated projects has been supported in part by the U.S. National Science Foundation under Awards ACI-1609842, CHE-1566192, ACI-1449723, ACI-1450169, CHE-1300497, ACI-1147843.