| Autor: |
Lenthe, J. H. Van, Dijkstra, F. |
| Předmět: |
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| Zdroj: |
Molecular Physics; 02/20/99, Vol. 96 Issue 4, p555-558, 4p |
| Abstrakt: |
The interacting correlated fragments (ICF) method proposed by Liu and McLean is employed using non-orthogonal orbital spaces for the interacting fragments. This way orthogonalization schemes may be avoided and the orbitals may be optimized separately at each internuclear distance. This approach is illustrated using a calculation on the He dimer, which is one of the first systems to which ICF was applied. It is found that the use of non-orthogonal orbitals gives a more attractive potential. Although the orbital basis inconsistency is avoided completely, the configuration basis inconsistency still gives rise to a considerable basis set superposition error. [ABSTRACT FROM AUTHOR] |
| Databáze: |
Complementary Index |
| Externí odkaz: |
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