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Psi4 1.0 Available

The 1.0 release contains new features, even more ehancements to user-friendliness and workflow automation, and new access to Wavefunction objects to perform custom computations (Downloads and Release Notes)

Recent Psi4 News

Ryan Richard will give a talk on Sunday, August 21 from 3:15-3:45pm in the Emerging Technologies in Computational Chemistry symposium at ACS

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Psi4 Capabilities

Coupled Cluster Methods
Large-Scale SAPTn
Response Properties
Analytic Gradients

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Psi4 Code Updates

3 weeks ago by Lori A. Burns: <br/> fix partial freq by analytic hessian. elaborate xtpl syntax for X+d basis sets.<br/> 3 weeks ago by Lori A. Burns:
fix partial freq by analytic hessian. elaborate xtpl syntax for X+d basis sets.

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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.

 
 
 
 
 
 

Support

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.