A series of Python3 script to lower the barrier of computing and simulating molecular and material systems.
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Run semi-empirical minimization |
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&qmmm |
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qm_theory='AM1', grms_tol=0.0005, |
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scfconv=1.d-10, ndiis_attempts=700, qmcharge=0, |
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/ |
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8 O -3.6160 1.6820 -0.0060 |
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1 H -2.6270 1.6400 0.0040 |
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1 H1 -3.9050 0.7620 0.2180 |
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