Vitor Hideyoshi Nakazone Batista
316acf4761
Fixed Numerus functions in the SetGlobals file and MolHandling, translated DicePlayer and tested till printing of initial geometry for cyc==1 Signed-off-by: Vitor Hideyoshi <vitor.h.n.batista@gmail.com>
21 lines
256 B
Plaintext
21 lines
256 B
Plaintext
# diceplayer
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initcyc = 1
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maxcyc = 3
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opt = NO
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nprocs = 2
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qmprog = g09
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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 = 1
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nmol = 1 100
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dens = 0.75
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nstep = 40000 60000 50000
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isave = 1000
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ljname = phb.pot
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outname = phb
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# Gaussian
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level = MP2/aug-cc-pVTZ |