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

POINTS

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

• Type: integer
• Default: 3