| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 5390289 | Chemical Physics Letters | 2006 | 4 Pages |
Abstract
Using CAS-PT2 and CASSCF charge transfer energies and electronic couplings as reference data, we assess the performance of several semiempirical methods in the calculation of hole transfer in Ï-stacks of nucleobases. INDO/S is the most reliable of the methods examined. It provides very good estimates for the key CT parameters. While the MNDO, AM1 and PM3 methods give reasonable CT energies, they fail to provide acceptable values of the couplings matrix elements in the stacks.
Related Topics
Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
Alexander A. Voityuk,