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A comparison of models for calculating nuclear magnetic resonance shielding tensors
| Content Provider | Semantic Scholar |
|---|---|
| Author | Cheeseman, James R. Trucks, Gary W. Keith, Todd A. Frisch, Michael J. |
| Copyright Year | 1996 |
| Abstract | The direct (recomputation of two‐electron integrals) implementation of the gauge‐including atomic orbital (GIAO) and the CSGT (continuous set of gauge transformations) methods for calculating nuclear magnetic shielding tensors at both the Hartree‐Fock and density functional levels of theory are presented. Isotropic 13C, 15N, and 17O magnetic shielding constants for several molecules, including taxol (C47H51NO14 using 1032 basis functions) are reported. Shielding tensor components determined using the GIAO and CSGT methods are found to converge to the same value at sufficiently large basis sets; however, GIAO shielding tensor components for atoms other than carbon are found to converge faster with respect to basis set size than those determined using the CSGT method for both Hartree‐Fock and DFT. For molecules where electron correlation effects are significant, shielding constants determined using (gradient‐corrected) pure DFT or hybrid methods (including a mixture of Hartree‐Fock exchange and DFT exchange... |
| Starting Page | 5497 |
| Ending Page | 5509 |
| Page Count | 13 |
| File Format | PDF HTM / HTML |
| DOI | 10.1063/1.471789 |
| Alternate Webpage(s) | http://www2.chemia.uj.edu.pl/~migda/Literatura/pdf/JCP05497.pdf |
| Alternate Webpage(s) | http://pdfs.semanticscholar.org/d4dc/efa4417857d74311f752b7bb28986d16e152.pdf |
| Alternate Webpage(s) | https://doi.org/10.1063/1.471789 |
| Volume Number | 104 |
| Language | English |
| Access Restriction | Open |
| Content Type | Text |
| Resource Type | Article |
