A theoretical GIAL study of NMR shielding using correlation consistent basis sets
- Pacific Northwest Lab., Richland, WA (United States)
The authors have used the correlation consistent polarized basis sets of Dunning and co-workers (cc-pVXZ, X = D, T, Q, 5) for the calculation of C13 and Si29 NMR shieldings of several molecules at both the SCF and MBPT(2) levels using the gauge-invariant atomic orbital (GIAO) approach. Previous experience has shown that the cc-pVXZ basis sets produce systematic convergence in a variety of calculated molecular properties as the size of the basis is increased, allowing for extrapolation to a complete basis set (CBS) limit. This work represents the first probe for similar behavior in magnetic properties. Although the authors are able to obtain reliable extrapolations, the cc-pVXZ basis sets are computationally prohibitive for the size systems the authors ultimately wish to study (10-10000 atoms). They have therefore also examined ways to achieve more rapid convergence with basis set size without sacrificing the regularity that enables extrapolation to a CBS limit.
- DOE Contract Number:
- AC06-76RL01830
- OSTI ID:
- 146537
- Report Number(s):
- CONF-950231--
- Country of Publication:
- United States
- Language:
- English
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