PSI4 Quantum Chemistry Developers Conference:
Topic: The 5 Secrets of High Performance Compute
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. PSI4 introduces a completely new input parser and driver program which were designed with two goals in mind: (1) to make the input as user-friendly as possible, and (2) to make complex tasks very easy to perform. Standard computations are specified by a very simple syntax, but the user is also free to add Python code to the input file in order to automate more complex procedures (such as potential energy scans).
University of Georgia
Florida State University
Ataturk University, Turkey
University of Tromso, Norway
University of Memphi