test case for unrotated ch3radical with the zora model potential approach

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Niri Govind 2017-03-10 19:37:38 +00:00
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start ch3radical_unrot_mp
title ch3radical_unrot_mp
geometry noautoz units angstrom nocenter
symmetry c1
c 0.0 0.0 0.0
h 1.028 0.0 -0.350
h -0.514 0.890 -0.350
h -0.514 -0.890 -0.350
end
BASIS "ao basis" PRINT
* library 6-311G
END
relativistic
zora on
zora:cutoff_NMR 1d-8
zora:cutoff 1d-30
# modelpotentia 1 = 4c density, 2 = 2c density
modelpotential 2
end
dft
odft
mult 2
xc b3lyp
end
task dft
property
gshift
hyperfine
shielding
end
task dft property

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