Name

DERINU — Derivatives will be computed numerically.

Synopsis

 DERINU 

Description

The effect of this keyword is to force all energy derivatives (gradients and second derivatives) to be computed using numerical methods. This keyword is useful when the derivatives or gradients are suspected of being in error. It should be noted that the majority of these computations in AMPAC™ are performed analytically and use of this keyword will drastically increase the computation time of most procedures.

Abbreviation:

none

Requires:

none

Default value:

none