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test case for unrotated ch3radical with the zora model potential approach
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QA/tests/ch3radical_unrot_mp/ch3radical_unrot_mp.nw
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38
QA/tests/ch3radical_unrot_mp/ch3radical_unrot_mp.nw
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echo
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start ch3radical_unrot_mp
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title ch3radical_unrot_mp
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geometry noautoz units angstrom nocenter
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symmetry c1
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c 0.0 0.0 0.0
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h 1.028 0.0 -0.350
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h -0.514 0.890 -0.350
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h -0.514 -0.890 -0.350
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end
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BASIS "ao basis" PRINT
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* library 6-311G
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END
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relativistic
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zora on
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zora:cutoff_NMR 1d-8
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zora:cutoff 1d-30
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# modelpotentia 1 = 4c density, 2 = 2c density
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modelpotential 2
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end
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dft
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odft
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mult 2
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xc b3lyp
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end
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task dft
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property
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gshift
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hyperfine
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shielding
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end
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task dft property
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2453
QA/tests/ch3radical_unrot_mp/ch3radical_unrot_mp.out
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2453
QA/tests/ch3radical_unrot_mp/ch3radical_unrot_mp.out
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