A series of Python3 script to lower the barrier of computing and simulating molecular and material systems.
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Coordinates from ORCA-job cmmd |
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O 0.92414308393591 0.05221745443381 -0.05277586891122 |
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H 1.88956263013796 0.09467860003036 -0.01957714288512 |
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H 0.65315428592613 0.78339394553583 0.51896301179633
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