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Extension of MNDO to d orbitals: parameters and results for silicon

✍ Scribed by Walter Thiel; Alexander A. Voityuk

Book ID
113258612
Publisher
Elsevier Science
Year
1994
Tongue
English
Weight
823 KB
Volume
313
Category
Article
ISSN
0166-1280

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πŸ“œ SIMILAR VOLUMES

Extension of the PDDG/PM3 and PDDG/MNDO
Extension of the PDDG/PM3 and PDDG/MNDO semiempirical molecular orbital methods to the halogens
✍ Ivan Tubert-Brohman; Cristiano Ruch Werneck GuimarΓ£es; Matthew P. Repasky; Willi πŸ“‚ Article πŸ“… 2004 πŸ› John Wiley and Sons 🌐 English βš– 126 KB

The new semiempirical methods, PDDG/PM3 and PDDG/MNDO, have been parameterized for halogens. For comparison, the original MNDO and PM3 were also reoptimized for the halogens using the same training set; these modified methods are referred to as MNDO' and PM3'. For 442 halogen-containing molecules, t