9 lines
174 B
YAML
9 lines
174 B
YAML
crystal_pol:
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mem: 24
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n_procs: 24
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level: "b3lyp/aug-cc-pVDZ"
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pop: "chelpg"
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mult: [0, 1]
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n_atoms: 18
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comment: "Crystal"
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charge_tolerance: 0.0001 |