The present study examines the feasibility of combining the correlation-consistent basis sets developed by Dunning and coworkers with the hybrid Hartree᎐Fockrdensity functional method B3LYP. Furthermore, Ž . extrapolation to the complete basis set CBS limit minimizes errors due to the presence of an
Chemical Shifts with Hartree—Fock and Density Functional Methods
✍ Scribed by Christoph van Wuellen
- Publisher
- John Wiley and Sons
- Year
- 2005
- Weight
- 8 KB
- Volume
- 36
- Category
- Article
- ISSN
- 0931-7597
No coin nor oath required. For personal study only.
📜 SIMILAR VOLUMES
amine group, presents a distinct challenge. The relative energy of this conformer is extremely sensitive to the basis set, the level of correlation, or the functional used. The widely used BP86, PP86, and BP91 nonlocal functionals overestimate the strength of the hydrogen bond and predict that this
We investigated whether an average local ionization energy defined within the framework of Hartree᎐Fock theory is physically meaningful in Kohn᎐Sham density functional theory, in view of the uncertainty in relating the latter orbital energies to electronic ionization energies. In a preliminary study
The geometry and vibrational spectrum of TeCl was calculated with 4 w Ž . various quantum chemical methods Hartree᎐Fock, second-order Møller-Plesset MP2 Ž . x and generalized gradient approximation density functional theory GGA-DFT . Five different basis-set combinations were tested: the relativisti
The kinetic and the exchange energy functionals are expressed in the form T [ p ] = CTFj drp5/3(r)f.,(s) and K [ p ] = C,/drp4/3(r)fK(s), where C,, = (3/10)(3.rr2)2/3 and C , = -(3/4)(3/7~)'/~ are the Thomas-Fermi and the Dirac coefficients, respectively, and s = lVp(r)l/C, p4l3(r), with C, = 2 ( 3