| Autor: |
Mourik, Tanja van, Vos, Robert Jan, Lenthe, Joop H. van, Duijneveldt, Frans B. van |
| Zdroj: |
International Journal of Quantum Chemistry; 1997, Vol. 63 Issue: 4 p805-815, 11p |
| Abstrakt: |
A method is devised for dealing with almost linearly dependent basis sets that contain large sets of bond functions. Using the largest of such basis sets, LARSAT, the second-order Møller-Plesset polarization dispersion energy of the helium dimer is calculated to be - 17.08 K at R = 5.6 bohrs. MR-SDCI calculations, employing a set of 37 reference configurations, were performed for the helium dimer with several basis sets at 4.0 and 5.6 bohrs. Size-extensivity corrections were included to take into account the R dependency of the size-extensivity error in MR-SDCI calculations. The He2 interaction energies computed with basis LARSAT are - 10.92 K at 5.6 bohrs and 295.1 K at 4.0 bohrs. The 37-MR-SDCI calculations with basis LARSAT almost reproduce the He2 full configuration interaction (CI) interaction energies computed with the same basis, at notably smaller cost. © 1997 John Wiley & Sons, Inc. Int J Quant Chem 63: 805815, 1997 |
| Databáze: |
Supplemental Index |
| Externí odkaz: |
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