{#
software = "orca"
jobtype = "optts"
requires = ["method", "basis_set", "charge", "mult", "nprocs", "mem", "Molecule", "ts_active_atoms"]
description = "Transition state optimization with hybrid hessian and numerical frequency"
#}
! {{ method }} {{ basis_set }}{% if dispersion is defined %} {{ dispersion }}{% endif %}{% if solvation %}{% if solvation_model is defined and solvation_model == "alpb" %} ALPB({{ solvent }}){% elif solvation_model is defined and solvation_model == "cpcm" %} CPCM({{ solvent }}){% else %} SMD({{ solvent }}){% endif %}{% endif %}
! OptTS SlowConv NumFreq

%pal
 nprocs {{ nprocs }}
end

%maxcore {{ mem }}

%geom
 maxiter {% if maxiter is defined %}{{ maxiter }}{% else %}256{% endif %}
 ts_active_atoms { {{ ts_active_atoms }} } end
 calc_hess true
 hybrid_hess { {{ ts_active_atoms }} } end
end

*xyz {{ charge }} {{ mult }}
{{ print_coords(molecule = Molecule) }}
*
