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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

The annual PSI Developers' Conference was held Nov 3-4, 2017 in Blacksburg, Virginia.

PSI4 Capabilities

Coupled Cluster Methods
Large-Scale SAPTn
Response Properties
Analytic Gradients

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doxygen

PSI4 Code Updates

14 hours ago by Andy Simmonett: <br/> Migrate some existing wiki docs into sphinxman (#848)<br/> 14 hours ago by Andy Simmonett:
Migrate some existing wiki docs into sphinxman (#848)

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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. It is very easy to use and has an optional Python interface.

 
 
 
 
 
 

Support

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.