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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

Density Functional Theory
Density-Fitted MP2
Large-Scale SAPT
Density-Fitted Coupled-Cluster

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PSI4 Code Updates

May 23, 2018 by edeprince3:
[0e159c1] export boys localizer for plugins (#1026)

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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.



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.