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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7 N -3.9260 2.0200 -0.0150 |
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1 H -2.8830 2.0330 0.0010 |
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1 H1 -4.2640 3.0010 -0.1320 |
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1 H2 -4.2640 1.6640 0.9050 |
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