Description

From the PSI4 homepage: Psi4 is an open-source suite of ab initio quantum chemistry programs designed for efficient, high-accuracy simulations of molecular properties. We routinely perform computations with >2500 basis functions on multi-core machines.

Version

• 1.8.1

Authorized Users

• CIRCE account holders
• RRA account holders
• SC account holders

Platforms

• CIRCE cluster
• RRA cluster
• SC cluster

Modules

PSI4 requires the following module file to run:

• apps/PSI4/1.8.1

• See Modules for more information.

Documentation

Home Page, User Guides, and Manuals

• https://psicode.org/psi4manual/master/index.html

More Job Information

See the following for more detailed job submission information:

• SLURM User’s Guide
• Scheduling and Dispatch Policies
• Advanced Submit Techniques

Reporting Bugs

Report bugs with PSI4 to the IT Help Desk: rc-help@usf.edu