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Input options for second derivatives programSo far the input options are (words between square brackets should be optional):
SD
CALC { HESSIAN GRADIENT DIPOLE ALL }
PRINT { EIGS U1 PARTS }
MAX_CPKS_ITERATIONS N
CHECK_CPKS_FROM_ITERATION N
U1_ACCURACY CRIT
SAVE_FINAL_U1_TO_FILE
IO_U1_TO_FILE
DEBUG { FIT HESSIAN DENSITIES NUMBERS SYMMETRY ALL }
END
CALC
OPTIONS MAX_CPKS_ITERATIONS CHECK_CPKS_FROM_ITERATION U1_ACCURACY SAVE_FINAL_U1_TO_FILE IO_U1_TO_FILE DEBUG | |