A series of Python3 script to lower the barrier of computing and simulating molecular and material systems.
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#CMMDE generated Orca input file |
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!XTB2 Numfreq |
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%pal |
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nprocs 1 |
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end |
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*xyzfile 0 1 cmmd.xyz |
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%freq |
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scalfreq 1 |
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Temp 298.15 |
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Pressure 1.0 |
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end
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