Accurate Properties for Open-Shell States of Large Molecules

This project involves the development and implementation of scalable parallel methods for calculating accurate properties for open-shell states of large molecules, including electronically excited states. First, algorithms will be developed for adding energy gradients to electronic structure calculations that employ complete active space second order perturbation theory (CASPT2) methods to describe molecular wavefunctions. This will allow, for the first time, the application of the CASPT2 method to the determination of optimum molecular structures for both ground- and excited-state species. Second, novel two-particle basis sets and local electron correlation treatments will be developed to achieve efficient, accurate representations of the electronic wavefunctions and energetics of large molecular species.

Institutions Involved

• University of California San Diego

Principal Investigator

Publications

Reports