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37 lines
944 B
TOML
37 lines
944 B
TOML
# VibronicSpec configuration file
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[files]
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vibrations_filename = "so2-VIBRATIONS-1.mol"
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output_filename = "so2_spectrum.txt"
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force_filename = "so2-TDFORCE-1_0.tdfrc"
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[calculation]
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# Single key. Choose one format:
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# states = "all" # Use all available states with forces
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# states = [1, 2, 6] # Explicit state list
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states = "threshold:0.01" # Filter oscillator strength by threshold
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energy_min = 3
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energy_max = 8
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energy_points = 1000
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method = "lq2"
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spectrum_type = "absorption"
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stokes_shift = 0.0
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[output]
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print_individual_states = false
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###################################
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# Optional sections with defaults #
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###################################
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[imdho]
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temperature = 298.15 # in K
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gamma_broadening = 0.001 # in eV
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theta_broadening = 0.0
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[integration]
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max_time_slices = 5000
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lq3_time_step = 30
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lq3_convergence = 0.0000001
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imdho_time_step = 30
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imdho_convergence = 0.000000001
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