Psi4 is a suite of ab initio quantum chemistry programs designed for efficient, high-accuracy simulations of a variety of molecular properties.



To see what versions of Psi4 are available type

module avail psi4

To see what other modules are needed, what commands are available and how to get additional help type

module help psi4

To use Psi4, include a command like this in your batch script or interactive session to load the psi4 module:

module load psi4

Be sure you also load any other modules needed, as listed by the module help psi4 command.