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| Titel: |
Analytical gradients for LEDO-DFT |
| Auteur: |
Gotz, Andreas W. Kollmar, Christian Hess, Bernd A. |
| Verschenen in: |
Molecular physics |
| Paginering: | Jaargang 103 (2005) nr. 2-3 pagina's 175-182 |
| Jaar: |
2005-01-20 |
| Inhoud: |
We present an implementation of the limited expansion of diatomic overlap density functional theory (LEDO-DFT) including the determination of analytical gradients in the TURBOMOLE program package. LEDO-DFT is a recently developed formalism in the framework of Kohn-Sham density functional theory exhibiting a formal [image omitted] scaling behaviour with N being the number of basis functions. Numerical results obtained with the Ahlrichs split valence plus polarization basis set (SVP) and a preliminary auxiliary basis set for a test set of small molecules demonstrate the accuracy of electronic energies, structural parameters and harmonic frequencies. Compared to the corresponding full Kohn-Sham model, the total energies are typically affected by 10-3au and the computed structure parameters by 0.1pm in bond distances and 0.1° in bond angles. Harmonic frequencies coincide within a few wavenumbers. Larger deviations can be attributed to deficiencies in the preliminary auxiliary basis set. Results for linear alkanes suggest that LEDO-DFT should be very suitable for electronic structure calculations of large molecular systems. |
| Uitgever: |
Taylor & Francis |
| Bronbestand: |
Elektronische Wetenschappelijke Tijdschriften |
Details van artikel 6 van 28 gevonden artikelen
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