Vitor Hideyoshi
2a4e9eff0c
This commit adds the methods that were present in the Gaussian.py file into the SetGlobals.py file and packages the program into a diceplayer module so it can be ran using 'python3 -m diceplayer' Signed-off-by: Vitor Hideyoshi <vitor.h.n.batista@gmail.com>
22 lines
256 B
Plaintext
22 lines
256 B
Plaintext
# diceplayer
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maxcyc = 3
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opt = YES
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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-pVTZ
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