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PSI4 User Survey! (respond by 1 Nov)


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

The annual developers' conference, PSICon, will be held Nov 9-10, 2018 at Georgia Tech.

PSI4 Capabilities

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

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PSI4 Code Updates

Nov 3, 2018 by robertodr:
[69cdc87] Replace calls to deprecated LAPACK subroutines (#1314)

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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.