PAMS Seminar: "Calculating Vibrationally Averaged Molecular Properties with Multicomponent Methods" by Dr. Kurt Brorsen

Dr. Kurt Brorsen
University of Missouri

Abstract:
Multicomponent methods are a rapidly emerging class of quantum-chemistry methods that inherently and directly include nuclear quantum effects such as zero-point energy and nuclear delocalization in quantum-chemistry calculations. Such nuclear quantum effects are often important when comparing experimentally measured molecular properties to those calculated theoretically. As an example, theoretically calculated rotational constants commonly change by 0.5% when vibrational averaging effects arising from zero-point energy are included. As accuracy with 0.1% of the measured value is normally needed to assist experimental studies, their inclusion in calculations is essential. In this talk, we will pedagogically introduce the multicomponent formalism, discuss our recent implementations of wave function-based multicomponent methods, and demonstrate how these methods can calculate accurate vibrationally averaged molecular properties such as geometries and dipole moments. Finally, we will show how multicomponent methods have the same computational scaling with respect to system size and similar working equations as the standard methods of quantum chemistry. These similarities make multicomponent methods ideally suited to include nuclear quantum effects in computationally chemistry calculations for a wide range of systems and by a diverse cohort of computational chemistry users.

Free