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Ab initio calculation of the interaction potential for the krypton dimer: The use of bond function basis sets

✍ Scribed by Tao, Fu-Ming


Book ID
121000366
Publisher
American Institute of Physics
Year
1999
Tongue
English
Weight
386 KB
Volume
111
Category
Article
ISSN
0021-9606

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πŸ“œ SIMILAR VOLUMES


Combined bond polarization function basi
✍ J. M. L. Martin; J. P. FranΓ§ois; R. Gijbels πŸ“‚ Article πŸ“… 1989 πŸ› John Wiley and Sons 🌐 English βš– 992 KB

An alternative route toward developing basis sets for post-Hartree-Fock calculations, the hybrid bond polarization function method, is investigated. Two new basis sets, denoted 6-31G(d,p)+B and 6-31 + G(d,p)+B, are defined for the first-row hydrides. The dissociation energies of the first-row hydrid