Hi,
As I mentioned before, I think you have to use the nmr package can
calculate the orbital part of the NMR shift tensor.
This contribution is a full 3x3 tensor and you can get the anisotropy.
Regards
Am 11.09.2020 um 07:58 schrieb 林敏:
Dear Dr. Peter Blaha,
Thanks for your kind response.
I have run x lawpdm with following setup in case.indm:
-12. Emin cutoff energy
6 number of atoms for which density matrix is
calculated
1 3 0 1 2 index of 1st atom, number of L's, L1
2 3 0 1 2 ditto for 2nd atom, repeat NATOM times
3 3 0 1 2 index of 1st atom, number of L's, L1
4 3 0 1 2 index of 1st atom, number of L's, L1
5 3 0 1 2 ditto for 2nd atom, repeat NATOM times
6 3 0 1 2 ditto for 2nd atom, repeat NATOM times
3 5 r-index, (l,s)index
Getting the case.scfdmdn/up:
Calculation of <X>, X=c*Xr(r)*Xls(l,s)
Xr(r) = (1/r**3)S (large component only)
Xls(l,s) = <L||alpha||L>*[-L*(L+1)*Sdzeta+(3/2){(L.S)Ldzeta+Ldzeta(L.S)}]
c= 12.51690 Bhf(dip) in T
atom L up dn total
irtest 1 1 1.87000000000000
:XOP 1 0 0.000000 0.000000 0.000000
:XOP 1 1 0.004304 0.000000 0.004304
:XOP 1 2 0.001030 0.000000 0.001030
:XOP 1 4 0.005334 total
irtest 1 2 2.00000000000000
:XOP 2 0 0.000000 0.000000 0.000000
:XOP 2 1 -0.492856 0.000000 -0.492856
:XOP 2 2 -0.156715 0.000000 -0.156715
:XOP 2 4 -0.649571 total
……
……
……
In my understanding, the total Bhf(dip) here contributes to a part of
isotropic shift in NMR spectrum, according to the literature:
https://pubs.acs.org/doi/10.1021/acs.jpcc.7b03494
This is not what I want.
I just want a symmetric 3x3 hyperfine tensor anisotropic matrix
(neglecting the realistic effect) to simulate spectrum spin-sideband
(MAS experiment), as the Figure 3 in
http://pubs.acs.org/doi/10.1021/jacs.6b05747
I believe it has same mathematic form as EFG in case.scf. Only HFF in
case.scf is considered for isotropic NMR shift in my calculations
because of other terms (orbital, etc) have very small contribution.
Does the density matrix in case.outputdmdn/up associate with what I want
? If Yes, how to transform the density matrix representation to
hyperfine field anisotropic tensor? Is that available in lapwdm?
Thanks.
Best regards,
Min
———————————————
Min Lin
2018 Ph. D student
Physical Chemistry
Chemistry Department Chemistry & College of Chemistry and
Chemical Engineering
Xiamen University
China
e-mail: lin...@stu.xmu.edu.cn <mailto:lin...@stu.xmu.edu.cn>
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