An analysis of SCF and geometry convergence for diatomic molecules

• Autorzy: Cory Pye
• Języki publikacji: EN

Abstrakty

EN

A geometry and SCF convergence study of Hartree-Fock calculations using the 6-31G* basis set is carried out on the set of all possible diatomic molecules formed from atoms with Z≤36. The utility of Hartree-Fock calculations using the smaller STO-3G basis set to improve the convergence behavior is demonstrated. [...]

Słowa kluczowe

EN

Self consistent field; Geometry optimization; Convergence; Guess

• Czasopismo: Open Chemistry
• Rocznik: 2011
• Tom: 9
• Numer: 4
• Strony: 567-571

Daty

wydano

2011-08-01

online

2011-06-04

Twórcy

autor

Cory Pye

• Department of Chemistry, Saint Mary’s University, Halifax, NS, Canada, B3H 3C3,

Bibliografia

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• [13] Ga-Kr: R.C. Binning Jr., L.A. Curtiss, J. Comput. Chem. 11, 1206 (1990) http://dx.doi.org/10.1002/jcc.540111013[Crossref]
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Identyfikatory

DOI

10.2478/s11532-011-0047-1