Config.in

#                                                         #
########### The Basic Parameters of AUTOMATON #############
#                                                         #

# Number of structures (3N or 5N, N = Atoms number)
numb_conf = 50

# Genetic operations Most genetic algorithms implement several genetic operators; mating
# and mutation operator.
mutations = YES
crossing_over = YES
# Rules of Cellular Automata using Chemistry intelligence
clever_automata = NO

# Maximun Cycles and Energy (kcal/mol) AUTOMATON
maximun_cycles = 30
maximun_energy = 100

# The size of the box (in Angstroms) length, width, and height. AUTOMATON build an automatic box.
box_size = 

# Different atomic (or chemical) species in the system.( example: H 02 Pb 03 Ca 04 )
chemical_formula = C 10

# Software mopac and gaussian (mopac/gaussian/lammps)
software = gaussian

# Configuring the program for chemistry packages 
# The number of processors to use in the run (the value may be used to create the input file) and memory to be used in GB.
core_mem = 4,4

# The charge and multiplicity of the candidate.
charge_multi = 0,1

# keywords for gaussian, mopac, or lammps
## Gaussian
header = PBE1PBE/SDDAll scf=(maxcycle=512) opt=(cartesian,maxcycle=512)

## Mopac
#header = AUX LARGE AM1

## Lammps (ReaxFF file)
#header = reaxxFF.Carbon