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chanchenC

Member

Registered: 2022-05-20

Posts: 1

SINGLE_ANISO for magnetic property

Dear all,

I'm trying to compute the magnetic property using SINGLE_ANISO to get the picture of magnetic susceptibility tensor similar with the paper I am reading.

I have finished the SINGLE_ANISO calculation now, but don't know how to get the figure. (It seems I don't know how to show the figure, the paper is: https://pubs.acs.org/doi/10.1021/jacs.1c02502?ref=pdf)

This is my input file of RASSI and SINGLE_ANISO partto obtain the parameters, for which I have no idea whether it's correct or not. Besides, I'm not sure how to define the key word "MLTP" in SINGLE_ANISO module.

&RASSI
 MEES
 PROPERTIES
  3
  'AngMom ' 1
  'AngMom ' 2
  'AngMom ' 3
 SPINORBIT
 NR of Jobiphs
  1 7
  1 2 3 4 5 6 7
 NATO
  49
 EJOB
End of Input

&SINGLE_ANISO
 MLTP
 1
 7
 TINT
  0 300 301
 HINT
  0 7.0 71
 TMAG
  6 1.0 50.0 100.0 150.0 200.0 297.0
 PRLV = 3
 CRYS
  Tb
 PLOT
End of Input

Best wishes