Note

This website is presently under development. The primary website for MOPAC is still http://openmopac.net until the majority of its contents have been migrated here.

VELOCITY

The user can supply the initial velocity vector to start a DRC calculation. For obvious reasons, the input geometry should be in Cartesian coordinates. If internal coordinates must be used, add GEO-OK.

Put the velocity vector after the geometry as three data per line, representing the x, y, and z components of velocity for each atom. The units of velocity are centimeters per second.

If KINETIC=n.n is also specified, the velocity vector will be scaled to equal the velocity corresponding to n.n kcal/mol. This allows the user to define the direction of the velocity vector; the magnitude is given by KINETIC=n.n.