Dear all,
I tried to calculate the gshift and hyperfine parameters of my system to draw the EPR line. I edited the property part and added "gshift", "hyperfine", but I didn't find out the gshift values in the output files. Can someone tell me how should I get the gshift tensor? I followed the example of calculating EPR and paramagnetic NMR parameters but I don't even find where the gshift tensor is. The version I used is nwchem-6.3 and below is my input file. Thank you very much.
start ch3radical_rot
title ch3radical_rot
scratch_dir /disk/rdisk08/jinfchen/temp
permanent_dir /home/jinfchen/NWChem/EPR
geometry noautoz units angstrom nocenter
symmetry c1
c 0.0000000 0.00000 0.00000
h -0.21385373 0.98738914 0.39826283
h -0.78597592 -0.69448290 0.28059107
h 0.09050298 0.04455726 -1.08102723
end
basis "ao basis" print
* library 6-311G
end
dft
odft
mult 2
xc b3lyp
end
property
gshift
hyperfine
shielding
end
task dft property
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