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FCIDUMP = /path/to/H2O.631G.FCIDUMP
GROUP = 5
MULTIPLICITY = 1
NELECTRONS = 10
IRREP = 0
EXCITATION = 0
SWEEP_STATES = 240, 240, 120, 60, 30
SWEEP_ENERGY_CONV = 1e-5, 1e-10, 1e-10, 1e-10, 1e-10
SWEEP_MAX_SWEEPS = 3, 10, 10, 10, 10
SWEEP_NOISE_PREFAC = 0.03, 0.0, 0.0, 0.0, 0.0
SWEEP_DVDSON_RTOL = 1e-3, 1e-8, 1e-8, 1e-8, 1e-8
NOCC = 0, 0, 0, 0
NACT = 7, 0, 4, 2
NVIR = 0, 0, 0, 0
MOLCAS_OCC = 2, 2, 2, 0, 0, 0, 0, 2, 0, 0, 0, 2, 0
PRINT_CORR = FALSE
TMP_FOLDER = /tmp
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