A series of Python3 script to lower the barrier of computing and simulating molecular and material systems.
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2 years ago
Run semi-empirical minimization
&qmmm
qm_theory='AM1', grms_tol=0.0005,
scfconv=1.d-10, ndiis_attempts=700, qmcharge=0,
/
8 O 1.0600 -0.0690 -0.0430
1 H 2.0190 -0.0500 -0.0420
1 H1 0.7580 0.8400 0.0140