Journal
JOURNAL OF CHEMICAL PHYSICS
Volume 132, Issue 2, Pages -Publisher
AMER INST PHYSICS
DOI: 10.1063/1.3275806
Keywords
configuration interactions; copper compounds; isomerisation; isomerism; organic compounds; positive ions; quantum chemistry; renormalisation
Funding
- Department of Energy Office of Science [DE-FG02-07ER46432]
- David and Lucile Packard Foundation
- Alfred P. Sloan Foundation
- Camille and Henry Dreyfus Foundation
- U.S. Department of Energy (DOE) [DE-FG02-07ER46432] Funding Source: U.S. Department of Energy (DOE)
Ask authors/readers for more resources
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 [Cu(2)O(2)](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 [Cu(2)O(2)](2+).
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available