Monday, July 25, 2011

IRC on one of multiple imaginary frequencies

FREQ = The magnitude of the imaginary frequency, given
in cm**-1.
CMODE = An array of the components of the normal mode
whose frequency is imaginary, in Cartesian
coordinates. Be careful with the signs!

You must give FREQ and CMODE if you don't give a $HESS
group, when SADDLE=.TRUE. The option of giving these
two variables instead of a $HESS does not apply to the
GS2 method, which must have a hessian input, even for
restarts.

RK4 may work.