Q-Chem Webinar 28

A Preview of Q Chem 5.1

Prof. John Herbert
Presented by Prof. John Herbert on

Prof. John Herbert obtained his Ph.D. from the University of Wisconsin at Madison, and performed his postdoctoral research at Ohio State University and the University of California at Berkeley. He is now an associate professor of Chemistry at Ohio State University and a board member of Q-Chem. Prof. Herbert's group develops and applies new electronic structure models and algorithms. He is especially known for his development of new density functionals for studying excited states in gas-phase, macromolecules and condensed phases, for his development of ab initio molecular dynamics algorithms, for his study of solvated radicals, and for his development of implicit solvation models. Prof. Herbert has been recognized with many awards, such as the Alfred P. Sloan Foundation Research Fellowship, the Camille Dreyfus Teacher-Scholar Award, and the ACS Outstanding Junior Faculty Award in Computational Chemistry.

You can visit Prof. Herbert's research group at https://www.asc.ohio-state.edu/herbert.44/


In this talk, we will preview some of the new features of the soon-to-be-released version of Q-Chem 5.1, including:

  • Parallel RIMP2 Gradients
  • Improved performance of parallel frequencies
  • Exciton Model Derivative Couplings
  • more topics as time allows

The highly anticipated Q-Chem 5.1 is due to be released the first week of May, 2018.

Supporting Material