BASIS-SET EFFECTS ON THE DIRECT CALCULATION OF INTERMOLECULAR COUPLING ELEMENTS FOR ELECTRON-TRANSFER REACTIONS

Authors
TODD MD MIKKELSEN KV
Citation
Md. Todd et Kv. Mikkelsen, BASIS-SET EFFECTS ON THE DIRECT CALCULATION OF INTERMOLECULAR COUPLING ELEMENTS FOR ELECTRON-TRANSFER REACTIONS, Inorganica Chimica Acta, 226(1-2), 1994, pp. 237-245
Citations number
65
Categorie Soggetti
Chemistry Inorganic & Nuclear
Journal title
Inorganica Chimica Acta → ACNP
ISSN journal
00201693
Volume
226
Issue
1-2
Year of publication
1994
Pages
237 - 245
Database
ISI
SICI code
0020-1693(1994)226:1-2<237:BEOTDC>2.0.ZU;2-W
Abstract
We investigate basis set effects for the direct calculations of coupli ng elements for electron transfer reactions. We discuss the advantages of direct methods versus indirect methods. Appropriate description of the coupling elements for electron transfer reactions at large interm olecular separation requires flexible basis sets.