TABLE OF CONTENTS


::pwtk::sbco

NAME

::pwtk::sbco

DESCRIPTION

The SBCO stands for Scan-Bond Constrained-Optimization

This is an implementation of the goldie-oldie constrained type optimizations, i.e., SBCO performs a scan over the length of a specified bond and at each snapshot it optimizes the rest of the degrees of freedom.

BEWARE: the SBCO calculation requires external program: xsf2_manipulator