Evaluation of MNDO approximation in quantum-chemical calculations of g-tensors of free radicals

Authors
Chuvylkin, ND Tokmachev, AM
Citation
Nd. Chuvylkin et Am. Tokmachev, Evaluation of MNDO approximation in quantum-chemical calculations of g-tensors of free radicals, RUSS CHEM B, 49(4), 2000, pp. 605-608
Citations number
13
Categorie Soggetti
Chemistry
Journal title
RUSSIAN CHEMICAL BULLETIN
ISSN journal
10665285 → ACNP
Volume
49
Issue
4
Year of publication
2000
Pages
605 - 608
Database
ISI
SICI code
1066-5285(200004)49:4<605:EOMAIQ>2.0.ZU;2-6
Abstract
The MNDO approximation was tested for applicability in calculations of the g-tensors of free radicals. The representative test set included 15 free ra dicals for which the isotropic and anisotropic hyperfine coupling constants were calculated previously in the framework of the MNDO approach.