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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

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

30 hours ago by Andy Simmonett: <br/> Added Hessian writing code to analytic driver, to fix broken opt-irc-2 test.<br/> 30 hours ago by Andy Simmonett:
Added Hessian writing code to analytic driver, to fix broken opt-irc-2 test.

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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

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.