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A new approach to the efficient basis set for accurate molecular calculations: Applications to diatomic molecules

✍ Scribed by Tao, Fu-Ming

Book ID
121000363
Publisher
American Institute of Physics
Year
1994
Tongue
English
Weight
877 KB
Volume
100
Category
Article
ISSN
0021-9606

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Combined bond polarization function basi
Combined bond polarization function basis sets for accurate ab initio calculation of the dissociation energies of AHn molecules (A=LI to F)
✍ 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