Welcome to the new version of CaltechAUTHORS. Login is currently restricted to library staff. If you notice any issues, please email coda@library.caltech.edu
Published January 14, 2010 | Published
Journal Article Open

Multireference quantum chemistry through a joint density matrix renormalization group and canonical transformation theory


We describe the joint application of the density matrix renormalization group and canonical transformation theory to multireference quantum chemistry. The density matrix renormalization group provides the ability to describe static correlation in large active spaces, while the canonical transformation theory provides a high-order description of the dynamic correlation effects. We demonstrate the joint theory in two benchmark systems designed to test the dynamic and static correlation capabilities of the methods, namely, (i) total correlation energies in long polyenes and (ii) the isomerization curve of the [Cu2O2]^(2+) core. The largest complete active spaces and atomic orbital basis sets treated by the joint DMRG-CT theory in these systems correspond to a (24e,24o) active space and 268 atomic orbitals in the polyenes and a (28e,32o) active space and 278 atomic orbitals in [Cu2O2]^(2+).

Additional Information

© 2010 American Institute of Physics. Received 3 October 2009; accepted 30 November 2009; published online 13 January 2010. This work was supported by the Department of Energy Office of Science Award No. DE-FG02-07ER46432, the David and Lucile Packard Foundation, the Alfred P. Sloan Foundation, and the Camille and Henry Dreyfus Foundation.

Attached Files

Published - 1_2E3275806.pdf


Files (158.9 kB)
Name Size Download all
158.9 kB Preview Download

Additional details

August 21, 2023
August 21, 2023