Development of basis sets for molecular calculations. Comparison of tetrahedral gaussian lobe functions and cartesian gaussian basis sets
| Autor: | Ralph E. Christoffersen, Dale Spangler |
|---|---|
| Rok vydání: | 2009 |
| Předmět: |
Basis (linear algebra)
Gaussian Mathematical analysis Eigenfunction Condensed Matter Physics Atomic and Molecular Physics and Optics STO-nG basis sets law.invention symbols.namesake law Quantum mechanics Gaussian function symbols Tetrahedron Cartesian coordinate system Physical and Theoretical Chemistry Basis set Mathematics |
| Zdroj: | International Journal of Quantum Chemistry. 14:127-135 |
| ISSN: | 1097-461X 0020-7608 |
| Popis: | In order to allow development of a range of basis sets for use of floating spherical Gaussian orbitals in molecular calculations, an analysis of numerical errors that result from using off-center functions was carried out. This analysis included both rotational variance and numerical differencing problems that can arise when lobe functions are employed. The analysis and numerical studies indicated that satisfactory accuracy in integral evaluation can be maintained if the ratio of distance from the origin to orbital radius is taken to be in the range 0.002 to 0.005 for computers having 72-bit words. 2 figures, 1 table. |
| Databáze: | OpenAIRE |
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