LLRAUG: Difference between revisions
No edit summary |
mNo edit summary |
||
| (9 intermediate revisions by 2 users not shown) | |||
| Line 1: | Line 1: | ||
{{TAGDEF|LLRAUG|.TRUE. {{!}} .FALSE. | .FALSE.}} | {{TAGDEF|LLRAUG|.TRUE. {{!}} .FALSE. | .FALSE.}} | ||
Description: | Description: {{TAG|LLRAUG}} calculates the two-center contributions to the chemical shift tensor. | ||
---- | ---- | ||
{{TAG|LLRAUG}} | {{TAG|LLRAUG}} switches on two-center contributions to the NMR chemical shift tensor. | ||
the PAW spheres | These are contributions due to the augmentation | ||
tensor. | currents in other PAW spheres than the sphere with the atom for which the shift tensor is calculated. | ||
Typically these contributions are safely neglected. | |||
It makes sense to include them for accurate calculations with hard potentials (<tt>*_h</tt>) | |||
The | on systems containing also (non-hydrogen) atoms from the top rows of the periodic | ||
table (B, C, N, O, F), typically with short bonds, e.g. C<sub>2</sub>H<sub>2</sub>, where | |||
effects up to a few ppm are possible. Effects are most significant for the H shift. For such systems using standard potentials | |||
typically introduces larger inaccuracies. The two-center contributions are calculated using | |||
a multipole expansion of the current density that is represented on the plane wave grid.<ref name="dewijs:jcp:17"/> | |||
The relevance of {{TAG|LLRAUG}} to achieve basis-set completeness for shieldings is discussed in | |||
Ref.<ref name="dewijs:jcp:18"/> that compares to basis-set converged quantum chemical calculations.<ref name="jenssen:jcp:nmr"/> | |||
== Related | == Related tags and articles == | ||
{{TAG|LCHIMAG}} | {{TAG|LCHIMAG}} | ||
== References == | == References == | ||
<references> | <references> | ||
<ref name="dewijs:jcp:17">[http:// | <ref name="dewijs:jcp:17">As in Sec. III.A.3 of [http://aip.scitation.org/doi/10.1063/1.4810799 F. Vasconcelos, G.A. de Wijs, R. W. A. Havenith, M. Marsman, G. Kresse, J. Chem. Phys. 139, 014109 (2013).]</ref> | ||
<ref name="dewijs:jcp:18">[http://aip.scitation.org/doi/10.1063/5.0069637 G.A. de Wijs, G. Kresse, R. W. A. Havenith, M. Marsman, J. Chem. Phys. 155, 234101 (2021).]</ref> | |||
<ref name="jenssen:jcp:nmr">[https://doi.org/10.1039/C6CP01294A S.R. Jensen, T. Flå, D. Jonsson, R.S. Monstad, K. Ruud, L. Frediani, Phys. Chem. Chem. Phys. 18, 21145 (2016).]</ref> | |||
</references> | </references> | ||
---- | ---- | ||
[[Category:INCAR]] | [[Category:INCAR tag]][[Category:NMR]][[Category:Chemical shifts]] | ||
Latest revision as of 14:29, 28 April 2022
LLRAUG = .TRUE. | .FALSE.
Default: LLRAUG = .FALSE.
Description: LLRAUG calculates the two-center contributions to the chemical shift tensor.
LLRAUG switches on two-center contributions to the NMR chemical shift tensor. These are contributions due to the augmentation currents in other PAW spheres than the sphere with the atom for which the shift tensor is calculated. Typically these contributions are safely neglected. It makes sense to include them for accurate calculations with hard potentials (*_h) on systems containing also (non-hydrogen) atoms from the top rows of the periodic table (B, C, N, O, F), typically with short bonds, e.g. C2H2, where effects up to a few ppm are possible. Effects are most significant for the H shift. For such systems using standard potentials typically introduces larger inaccuracies. The two-center contributions are calculated using a multipole expansion of the current density that is represented on the plane wave grid.[1] The relevance of LLRAUG to achieve basis-set completeness for shieldings is discussed in Ref.[2] that compares to basis-set converged quantum chemical calculations.[3]
Related tags and articles
References
- ↑ As in Sec. III.A.3 of F. Vasconcelos, G.A. de Wijs, R. W. A. Havenith, M. Marsman, G. Kresse, J. Chem. Phys. 139, 014109 (2013).
- ↑ G.A. de Wijs, G. Kresse, R. W. A. Havenith, M. Marsman, J. Chem. Phys. 155, 234101 (2021).
- ↑ S.R. Jensen, T. Flå, D. Jonsson, R.S. Monstad, K. Ruud, L. Frediani, Phys. Chem. Chem. Phys. 18, 21145 (2016).