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Wiley Interdisciplinary Reviews

Psi4 Paper

A preview of the Psi4 code and its capabilities has been published online in Wiley Interdisciplinary Reviews: Computational Molecular Science. (DOI: 10.1002/wcms.93)

Binary distributions (Linux) now available of the nightly development version

Introducing the PANACHE Project

Open-Source Lab Manual for Computational Chemistry

How to use free software (including Psi4) to introduce computational chemistry into your classroom
Recent Psi4 News

Psi4 contributor Daniel Smith has received the Chemical Computing Group Excellence Award for Graduate Students

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Psi4 Capabilities

Coupled Cluster Methods
Large-Scale SAPTn
Response Properties
Analytic Gradients

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Psi4 Code Updates

3 days ago by Justin Turney: <br/> Removes OBJDIR from Makefile.template for plugins<br/> 3 days ago by Justin Turney:
Removes OBJDIR from Makefile.template for plugins

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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.



Recent development of PSI has been supported in part by the U.S. National Science Foundation under Awards ACI-1449723, ACI-1450169, CHE-1300497, ACI-1147843, CHE-1011360, CHE-1058420.