Subject: re: CCL:curvilinear step not converged in G98

From: "Ferber, Steven D" <sferber!at!howard.edu>
Date: Fri, 22 Aug 2003 15:33:41 -0400

The problem is you need to have your input in redundant internal coordinate 
in order for the "freeze" option to work in the Geom(modredundant) keyword.
A trick I've found works is to perform a 1-step "Optimization" in order to
generate such coordinates, written to a checkpoint file which can then be
used to start-up your real optimization. < Opt(MaxCycle=1) >

        Steven Ferber
        Howard University Chemistry (Doctoral candidate)
        sferber!at!howard.edu
        202/806-4231