As a postdoc at Yale I started writing a C++ code for molecular dynamics with surface hopping.  I am still writing the general structure and soon I hope to post it as a google project.


PSIMRCC is an efficient, vectorized multireference coupled cluster code, written in C++. I originally wrote PSIMRCC while working in the Schaefer group at the University of Georgia, and the latest version is a collaborative effort between me and Andy Simmonett. Not to be confused with the sting-based code of Mihály Kállay, our code is primarily designed to work with the PSI3 quantum chemistry package. Our emphasis is on efficient hand-coded implementations to permit the study of chemically interesting systems.

The PSIMRCC manual (PSI 3.4.0)

Citation for PSIMRCC:

author = {F. A. Evangelista and A. C. Simmonett},
title = {PSIMRCC, a computer code written at the University of Georgia to perform multireference coupled cluster computations. (2007).},