Vitor Hideyoshi
4ae8385918
Adds the Environment, External, Utils folder inside de DPpack. All classes are going to be implemented there
22 lines
345 B
YAML
22 lines
345 B
YAML
diceplayer:
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maxcyc: 3
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opt: no
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nprocs: 4
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qmprog: 'g16'
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lps: no
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ghosts: no
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altsteps: 20000
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dice:
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ncores: 3
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nmol: [1, 50]
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dens: 0.75
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nstep: [4000, 6000]
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isave: 1000
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ljname: 'phb.ljc'
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outname: 'phb'
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randominit: 'first'
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gaussian:
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level: 'MP2/aug-cc-pVDZ'
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keywords: 'freq=intmodes' |