Our latest paper shows how a combination of PSI4 and NUMPY can be used to facilitate the rapid development of clear, understandable code for electronic structure theory, and presents a set of reference implementations. Available from the Journal of Chemical Theory and Computation
What is PSI4?
PSI4 is an 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.
Development of Psi and associated projects has been supported in part by the U.S. National Science Foundation under Awards ACI-1609842, CHE-1566192, ACI-1449723, ACI-1450169, CHE-1300497, ACI-1147843.