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44 lines
609 B
Text
44 lines
609 B
Text
echo
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title "Test TPSSH"
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start tpssh
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geometry
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H -1.62522691 0.82336660 -0.41716581
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N -1.18023841 -0.07061179 -0.42251903
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C 0.19940157 0.03911263 -0.37821942
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H 0.77252807 -0.11338046 -1.30706692
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F 0.87977314 -0.05004215 0.77235361
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end
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basis cartesian
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C library 6-31g*
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N library 6-31g*
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F library 6-31g*
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H library 6-31g
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end
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dft
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xc xctpssh
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grid xfine
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vectors atomic
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end
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task dft
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dft
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mult 1
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odft
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xc xctpssh
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grid xfine
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vectors atomic
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end
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task dft
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dft
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mult 3
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odft
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xc xctpssh
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grid xfine
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vectors atomic
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end
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task dft
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