FINDIF

Performs finite difference computations of energy derivative, with respect to nuclear displacements for geometry optimizations and vibrational frequency analyses, where the required analytical derivatives are not available.

General

DISP_SIZE

Displacement size in au for finite-differences.

• Type: double
• Default: 0.005

GRADIENT_WRITE

Do write a gradient output file? If so, the filename will end in .grad, and the prefix is determined by WRITER_FILE_LABEL (if set), or else by the name of the output file plus the name of the current molecule.

• Type: boolean
• Default: false

HESSIAN_WRITE

Do write a hessian output file? If so, the filename will end in .hess, and the prefix is determined by WRITER_FILE_LABEL (if set), or else by the name of the output file plus the name of the current molecule.

• Type: boolean
• Default: false

POINTS

Number of points for finite-differences (3 or 5)

• Type: integer
• Default: 3