LCHIMAG: Difference between revisions
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{{TAGDEF|LCHIMAG|.TRUE. {{!}} .FALSE. | .FALSE.}} | {{TAGDEF|LCHIMAG|.TRUE. {{!}} .FALSE. | .FALSE.}} | ||
Description: | Description: calculate the chemical shifts by means of linear response. | ||
---- | ---- | ||
For {{TAG|LCHIMAG}}=.TRUE., VASP calculates the chemical shift tensors by means of linear response. | |||
The chemical shift tensor is defined as: | |||
:<math> | |||
\sigma_{\mathbf{R}ij} = \frac{ \partial B^{\mathrm{ind}}(\mathbf{R})_i}{ \partial B^{\mathrm{ext}}_j} | |||
</math> | |||
Here '''R''' denotes the atomic nuclear site, ''i'' and ''j'' denote cartesian indices, ''B''<sup>ext</sup> an applied DC external magnetic field and ''B''<sup>ind</sup>('''R''') the induced magnetic field at the nucleus. | |||
NMR experiments yield information on the symmetric part of the tensor. | |||
VASP can calculate chemical shifts for crystalline systems using the linear response method of Yates, Pickard and Mauri.<ref name="pickard:prb:01"/><ref name="yates:prb:07"/> | |||
<ref name="pickard:prb:01"/><ref name="yates:prb:07"/><ref name="mason:ssn:93"/><ref name="gregor:jcp:99"/> | <ref name="pickard:prb:01"/><ref name="yates:prb:07"/><ref name="mason:ssn:93"/><ref name="gregor:jcp:99"/> | ||
Revision as of 16:35, 4 December 2012
LCHIMAG = .TRUE. | .FALSE.
Default: LCHIMAG = .FALSE.
Description: calculate the chemical shifts by means of linear response.
For LCHIMAG=.TRUE., VASP calculates the chemical shift tensors by means of linear response.
The chemical shift tensor is defined as:
Here R denotes the atomic nuclear site, i and j denote cartesian indices, Bext an applied DC external magnetic field and Bind(R) the induced magnetic field at the nucleus. NMR experiments yield information on the symmetric part of the tensor. VASP can calculate chemical shifts for crystalline systems using the linear response method of Yates, Pickard and Mauri.[1][2]
Related Tags and Sections
DQ, ICHIBARE, LNMR_SYM_RED, NLSPLINE