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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)

Introducing the PANACHE Project

Open-Source Lab Manual for Computational Chemistry   August 4, 2014

How to use free software (including PSI4) to introduce computational chemistry into your classroom
Recent PSI4 News

We are in preparation for the next release of PSI4, which will include a new compilation system, EFPs, MCSCF, Semantic Web output, and more.

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PSI4 Capabilities

Coupled Cluster Methods
Large-Scale SAPTn
Response Properties
Analytic Gradients

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PSI4 GitHub Feed

3 days ago by Lori A. Burns: <br/> fix rotor testing in thermo<br/> 3 days ago by Lori A. Burns:
fix rotor testing in thermo

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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 CHE-1300497, ACI-1147843, CHE-1011360, CHE-1058420.