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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)

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 Results

Which SAPT method to use and with what basis set? Check out our article in JCP (DOI: 10.1063/1.4867135)

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PSI4 Capabilities

Coupled Cluster Methods
Large-Scale SAPTn
Response Properties
Analytic Gradients

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PSI4 GitHub Feed

3 months ago by Andy Simmonett: <br/> Small fix for PubChem interface and Python 2.6.<br/> 3 months ago by Andy Simmonett:
Small fix for PubChem interface and Python 2.6.

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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.



The development of PSI has been supported in part by the U.S. National Science Foundation under Awards CHE-1011360, CHE-1058420, CHE-0094088, CHE-0946869 and the U.S. Department of Energy under lab-directed research and development grants from Oak Ridge National Laboratory and Sandia National Laboratories.