Our research group focuses on the development of state-of-the-art quantum chemical models, particularly many-body methods such as perturbation theory and coupled cluster theory for accurate simulations of chiroptical properties. We are among the principal developers of Psi4, the ab-initio quantum chemistry package, and also active contributors to Psi4NumPy, the interactive quantum chemistry computing environment. We also maintain a series of C++ programming tutorials in quantum chemistry.




Contact us

Department of Chemistry
Virginia Tech
Blacksburg, Virginia 24061
Phone: 540-231-7760
Fax: 540-231-3255
email: crawdad@vt.edu