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An analysis of SCF and geometry convergence for diatomic molecules

โœ Scribed by Pye, Cory

Book ID
111488234
Publisher
Walter de Gruyter GmbH
Year
2011
Tongue
English
Weight
880 KB
Volume
9
Category
Article
ISSN
2391-5420

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โœฆ Synopsis

Abstract

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 Zโ‰ค36. The utility of Hartree-Fock calculations using the smaller STO-3G basis set to improve the convergence behavior is demonstrated.

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