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
&qmmm
qm_theory='AM1', grms_tol=0.0005,
scfconv=1.d-10, ndiis_attempts=700, qmcharge=0,
/
6 C 1.0220 0.0700 0.0680
8 O 0.4170 0.9650 -0.4760
7 N 0.3980 -0.9670 0.6980
7 N1 2.3850 0.0130 0.1020
1 H -0.6050 -0.9760 0.7030
1 H1 0.8930 -1.7120 1.1500
1 H2 2.8960 0.7510 -0.3460
1 H3 2.8920 -0.7260 0.5510