Welcome to Tao Zeng’s Computational Chemistry Group!

We use theoretical tools to investigate interesting chemistry problems. Our research interest includes relativistic effects, microscopic superfluidity, excited state chemistry, organic electronics, and radical chemistry. Please see the research page for more details. We are currently recruiting undergraduate research students, graduate students, and postdocs. Please feel free to contact Toby if you are interested.


April 2017: Our paper of a diabatization protocol that includes spin-orbit coupling is published on JCP. It can describe subtle geometry dependence of SOC at the magnitude of cm-1, and has been implemented into a development version of GAMESS-US.

March 2017: Our paper of the general expansion of the (E + A) x (e + a) vibronic Hamiltonian of systems with trigonal symmetry is published on PCCP. It covers 153 (E + A) x (e + a) type problems in 6 point groups. See whether any of them meets your need.

August 2016: Dr. Issaka Seidu joined our group as a postdoc researcher. Welcome!

August 2016: Laurence’s paper of his 4908 project is accepted for publication on J. Phys. Chem. A. Congratulations to Laurence!




Multi Configuration Time Dependent Hartree