# VibronicSpec configuration file

[files]
vibrations_filename = "so2-VIBRATIONS-1.mol"
output_filename = "so2_spectrum.txt"
force_filename = "so2-TDFORCE-1_0.tdfrc"

[calculation]
# Single key. Choose one format:
# states = "all"                   # Use all available states with forces
# states = [1, 2, 6]               # Explicit state list  
states = "threshold:0.01"        # Filter oscillator strength by threshold

energy_min = 3
energy_max = 8
energy_points = 1000
method = "lq2"
spectrum_type = "absorption"
stokes_shift = 0.0

[output]
print_individual_states = false

###################################
# Optional sections with defaults #
###################################
[imdho]
temperature = 298.15                # in K
gamma_broadening = 0.001            # in eV
theta_broadening = 0.0

[integration]
max_time_slices = 5000
lq3_time_step = 30
lq3_convergence = 0.0000001
imdho_time_step = 30
imdho_convergence = 0.000000001