psi4

Summary

Source: https://github.com/psi4/psi4
License: LGPL v3
Path: /software/psi4conda/
Documentation: https://psicode.org/

PSI4 provides a wide variety of quantum chemical methods using state-of-the-art numerical methods and algorithms. Several parts of the code feature shared-memory parallelization to run efficiently on multi-core machines (see Sec. Threading). An advanced parser written in Python allows the user input to have a very simple style for routine computations, but it can also automate very complex tasks with ease.

Using psi4

psi4 is installed as a virtual environment under /software/psi4conda/. Expand PATH or simply use the module:

module load maxwell psi4conda