Many methods exist to compute frequency-dependent linear and non-linear response properties.  Most common methods represent the molecular system, including the response functions as a linear combination of Gaussian orbitals centered around the system's atoms.    Although Gaussian basis calculations provide several advantages, there is no systematic approach to guaranteeing their accuracy.  We have developed a new multiresolution solver for the solution of the frequency-dependent linear and non-linear response equations.  The solver can solve frequency-dependent response properties of large molecules with guaranteed precision and reduced-scaling computational time.  We describe our work towards validating the method by producing a database of results comparing response properties at the basis-set limit against response properties computed with some of the most commonly used Gaussian basis sets.  In addition, we have used our solver to analyze the asymptotics of both the ground-state and response functions which compare against prior results where available. <b> </b>

Frequency-dependent response properties at the basis-set limit

Fall 2022 abstracts, posters, and presentations will launch in mid-September.

ACS Fall 2022

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.