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Our latest paper shows how a combination of PSI4 and NUMPY can be used to facilitate the rapid development of clear, understandable code for electronic structure theory, and presents a set of reference implementations. Available from the Journal of Chemical Theory and Computation

Recent PSI4 News

PSI now interfaced with IBM's IBM's Qiskit Aqua for quantum computing.

The annual developers' conference, PSICon, will be held Nov 15-16, 2019 at Emory University in Atlanta

PSI4 Capabilities

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

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PSI4 Code Updates

Jul 20, 2020 by JonathonMisiewicz:
[propert] Cleanup dfocc/

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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.