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scf followed by dft props
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37
QA/tests/ch4-scf-dft-prop/ch4-scf-dft-prop.nw
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37
QA/tests/ch4-scf-dft-prop/ch4-scf-dft-prop.nw
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@ -0,0 +1,37 @@
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echo
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start ch4-scf-dft-prop
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title "ch4-scf-dft-prop"
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charge 0
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geometry units angstroms print xyz noautosym noautoz
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C -0.00004123 -0.00001603 -0.00002409
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H -0.36397008 -0.99322791 0.26583687
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H -0.36331325 0.26737285 -0.99306317
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H -0.36311927 0.72685692 0.72766535
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H 1.09044119 -0.00098669 -0.00041538
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end
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basis
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* library 6-311G**
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end
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task scf
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dft
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xc b3lyp
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iterations 500
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direct
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end
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property
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shielding
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end
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cosmo
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dielec 3.9
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end
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task dft property
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1223
QA/tests/ch4-scf-dft-prop/ch4-scf-dft-prop.out
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1223
QA/tests/ch4-scf-dft-prop/ch4-scf-dft-prop.out
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