A series of Python3 script to lower the barrier of computing and simulating molecular and material systems.
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DC=FALSE |
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SCC=(THIRDFULL=TRUE DAMPXH=TRUE DAMPXHZETA=4.0 LC=false ECONV=1e-06 DCONV=1e-06) |
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DCDFTB input generated from CMMDE code |
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2 |
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O 2 -0.1575 |
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O-O.skf O-H.skf |
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H 1 -0.1857 |
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H-O.skf H-H.skf |
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3 0 1 |
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O -3.61600 1.68174 -0.00606 |
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H -2.62668 1.64010 0.00408 |
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H -3.90537 0.76163 0.21815 |
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