An analysis of SCF and geometry convergence for diatomic molecules

• Authors: Cory Pye
• Languages of publication: EN

Abstracts

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. [...]

Keywords

EN

Self consistent field; Geometry optimization; Convergence; Guess

• Publisher: De Gruyter Open
• Journal: Open Chemistry
• Year: 2011
• Volume: 9
• Issue: 4
• Pages: 567-571

Dates

published

1 - 8 - 2011

online

4 - 6 - 2011

Contributors

author

Cory Pye

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

References

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Identifiers

DOI

10.2478/s11532-011-0047-1