May 15, 2017

Vibrational Perturbation Theory with TDDFT Paper is now online

With the recent (yet to be published) work by us and collaborators at Gaussian on the efficient implementation of the analytic TDDFT energy Hessians, it is possible to perform calculations of excited-state infrared spectra of medium-large isolated molecular systems, with anharmonicity effects included in both the energy and property surfaces. We also explore the use of this procedure for the inclusion of anharmonic effects in the simulation of vibronic bandshapes of electronic spectra, and compare the results with previous, more approximate models. This work is published in the Journal of Chemical Theory and Computation and can be found here.