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39 lines
836 B
Text
39 lines
836 B
Text
&GLOBAL
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PROJECT c_10_bO2
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RUN_TYPE ENERGY
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&END GLOBAL
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&FORCE_EVAL
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METHOD Quickstep
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&DFT
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&QS
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METHOD PM6
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&SE
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&END SE
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&END QS
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&SCF
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MAX_SCF 0
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&END SCF
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&END DFT
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&SUBSYS
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&CELL
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#beta O_2 & R(-3)m-D_{3d}^5 #166 & hR2 & Meier and Helmholdt, PRB 29, 1387 (1984)
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A 1.64450000 -0.94945252 3.76033333
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B 0.00000000 1.89890504 3.76033333
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C -1.64450000 -0.94945252 3.76033333
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&END CELL
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&COORD
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SCALED
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O 0.05430000 0.05430000 0.05430000 0.00000000 0.00000000 0.61255830
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O -0.05430000 -0.05430000 -0.05430000 0.00000000 0.00000000 -0.61255830
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&END COORD
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&PRINT
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&SYMMETRY
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CHECK_SYMMETRY <3>m
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&END SYMMETRY
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&END PRINT
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&TOPOLOGY
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CONNECTIVITY OFF
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&END TOPOLOGY
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&END SUBSYS
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&END FORCE_EVAL
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