castep2nqi.m

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)

Parameters

    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, create.m, anas2mat.m, axrh2mat.m, cgsppm2ang.m, conmat.m, dictum.m, dihedral.m, frac2cart.m, gauss2mhz.m, ham2nqi.m, hz2icm.m, hz2ppm.m, ias2mat.m, mat2axrh.m, mat2ias.m, mhz2gauss.m, mt2hz.m, offsetof.m, ppm2hz.m, spsk2mat.m, tsm2param.m, xyz2dd.m, zfs2mat.m, Kernel_utilities

Version 2.3, authors: Ilya Kuprov