ISSN:
1432-2234
Keywords:
Pseudopotential method, semi-local ∼
;
Diatomic molecules
Source:
Springer Online Journal Archives 1860-2000
Topics:
Chemistry and Pharmacology
Notes:
Abstract The pseudopotential techniques present some degrees of freedom, the influence of which on molecular calculations must be tested to assess the stability and accuracy of the results. The present work uses a semi-local pseudopotential extracted from near Hartree-Fock atomic calculations; the shape of the inner part of the pseudoorbital, the analytic form of the pseudopotential are shown to have less influence than the choice of the valence basis set which must be optimized. The calculated molecular constants perfectly agree with the large basis set all-electron calculations, even for polar molecules.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1007/BF00551409
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