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input.ipt
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17 lines (17 loc) · 734 Bytes
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#Input file comment
nproc: 2 !Number of processors
WorkingDir:
TargetFilename: FuranDFT.log !High level gaussian output file
AM1GauFilename: FuranAM1.com !AM1 Gaussian Input file with AM1 Parameters
N: 500 !Population size
J: 2 !Maximum Generations
cew: 10.0 !Charge Energy Weight
a: 0.05 !Percent evolution
b: 0.05 !Best picks % of N to take
InitialMutations: 30 !The number of initial mutations
InitialPrecision: 0.85 !The float precision of the initial mutation
MainloopPrecision: 0.5 !The float precision of the mainloop mutation
G: 4 !Number of geometries to use
Gstd: 0.1 !Std. Dev. of Geometry
forcebest: 1 ! (1 = force new bests to be inluded in next gen, 0 = not)
conv: 0.5 !Convergence of the genetic algoirthm (By fitness)