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A series of Python3 script to lower the barrier of computing and simulating molecular and material systems.
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CMMDE/examples/xtb/xtbscan.log

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mod README
2 years ago
75
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75
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75
energy: -110.895806339812 xtb: 6.4.1 (060166e8e329d5f5f0e407f406ce482635821d54)
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N 1.06974921495289 0.89661816861914 -2.79718342011468
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C -3.41725011166838 0.66211580138279 -1.06365171117845
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75
energy: -110.895199070965 xtb: 6.4.1 (060166e8e329d5f5f0e407f406ce482635821d54)
Ni 0.01705374192392 0.92491157833945 -1.33716313972076
P 1.45407832867962 -0.02651378567287 -0.16939781266305
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75
energy: -110.894538423119 xtb: 6.4.1 (060166e8e329d5f5f0e407f406ce482635821d54)
Ni 0.02097591481672 0.92252958821556 -1.33256508447342
P 1.45058340684879 -0.02483052800388 -0.17280406418563
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N 1.07668093156225 0.89535441573795 -2.79281305665742
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75
energy: -110.893828947895 xtb: 6.4.1 (060166e8e329d5f5f0e407f406ce482635821d54)
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75
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75
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75
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75
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75
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75
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75
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75
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75
energy: -110.886157099195 xtb: 6.4.1 (060166e8e329d5f5f0e407f406ce482635821d54)
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75
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75
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75
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75
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75
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75
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75
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75
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