Difference between revisions of "Castep2nqi.m"
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nqi - 3x3 matrix in Hz, ready for input | nqi - 3x3 matrix in Hz, ready for input | ||
into [[create.m]] function | into [[create.m]] function | ||
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==See also== | ==See also== | ||
Revision as of 18:39, 26 December 2018
Converts CASTEP EFG tensor (it is printed in atomic units) to NQI 3x3 tensor in Hz that is required by Spinach.
Syntax
nqi=castep2nqi(V,Q,I)
Arguments
V - EFG tensor from CASTEP output, a.u.
Q - nuclear quadrupole moment, barn
I - nuclear spin quantum number
Outputs
nqi - 3x3 matrix in Hz, ready for input
into create.m function
See also
ang2cgsppm.m, eeqq2nqi.m, g2freq.m, hartree2joule.m
Version 2.3, authors: Ilya Kuprov
