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hyperfine zora coupling test with zno
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35
QA/tests/dft_hyperf_zno/dft_hyperf_zno.nw
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35
QA/tests/dft_hyperf_zno/dft_hyperf_zno.nw
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@ -0,0 +1,35 @@
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echo
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start dft_zorahyperf_zno
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title dft_zorahyperf_zno
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start zno_g
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geometry
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zn 0. 0. 0.
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o 0. 0. 2.5
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end
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BASIS "ao basis" spherical
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* library def2-svp
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end
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charge 0
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dft
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odft
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mult 3
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xc pbe0
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grid fine
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convergence energy 1d-8
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end
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task dft
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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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end
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property
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hyperfine 1 1
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gshift
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end
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task dft property
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1870
QA/tests/dft_hyperf_zno/dft_hyperf_zno.out
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1870
QA/tests/dft_hyperf_zno/dft_hyperf_zno.out
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