## Abstract Using basis‐set extrapolation schemes for a given data set, we evaluated the binding energies and geometries at the complete basis set (CBS) limit at the levels of the second order Møller–Plesset perturbation theory (MP2) and the coupled cluster theory with singles, doubles, and perturb
Ab initio total atomization energies of small molecules — towards the basis set limit
✍ Scribed by Jan M.L. Martin
- Publisher
- Elsevier Science
- Year
- 1996
- Tongue
- English
- Weight
- 704 KB
- Volume
- 259
- Category
- Article
- ISSN
- 0009-2614
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📜 SIMILAR VOLUMES
## Abstract A procedure is outlined which allows an estimation of molecular energies both for a finite basis set including polarization functions and for the Hartree–Fock limit. It is shown that the orbital error of a given minimal basis is covered to a certain relatively constant percentage by an
Is Augst 1979 TOTAL ENERGIES OF MOLECULES WITH THE LOCAL DENSITY FUNCTIONAL APPROXIMATION AND GAUSSLAN BASIS SETS ELIZUO KITAURA, Chikatoshi SATOKO end Keiji biOROKUhlA Im~inirc for \_tIokcuIar Scimcr. ni.daiji\_ Okazaki 4-M. Japan Rtxched 2 1 11.~ 1979 Total energies of small molecuk~ xtere calcula
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
The potential energy curves of the X % and A 'Z+ electronic states of the HF+ molecular ion are determined by CI expansions employing several one-particle Gaussian basis sets. The radiative lifetimes of the vibrational Born-Oppenheimer levels of the A state are then evaluated in both the length and
The potential energy surface of the van der Waals system HeLi2 is computed for the case in which the system has C2v symmetry and at the Li-Li distance (5.005 bohrs). A comparative study of the results for the two methods used, ab znitio Hartree-Fock and second-order Mdler-Plesset, and several basis