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10 lines
294 B
10 lines
294 B
2 years ago
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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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