Psi4

See examples at https://github.com/hpc-cofc/example-runs/tree/master/chemistry/Psi4

Psi4Conda 1.3.1

Psi4 is a modular open-source suite of ab initio quantum chemistry programs designed for efficient, high-accuracy simulations of a variety of molecular properties. It is very easy to use and has an optional Python interface. Learn more at psicode.org

Here is a quick example of SMP parallel Psi4 job that calculates the interaction energy of water dimer using the SAPT2+3(CCD) method.

There are other examples of Psi4Conda calculations at /opt/ohpc/pub/apps/chem/psi4conda/1.3.1/share/psi4/samples

What versions of Psi4 are available?

Currently, psi4conda/1.3.1 is available. Newer versions will be added as they become available.

Operation Modes

Interactive mode on login node

Interactive mode on compute nodes

Batch mode on compute nodes

How to run

Results