#! /bin/sh
# A frequency calculation is performed using the mobile block Hessian
# (MBH)method. The coordinates in the ATOMS section should be the partially
# optimized coordinates (or the fully optimized coordinates would work too).
# Example input how to do a block constraint:
# ATOMS
# C 0.000000 0.000000 0.000000 b=b1
# H 0.634671 0.634671 0.634671 b=b1
# H -0.634671 -0.634671 0.634671 b=b1
# H -0.634671 0.634671 -0.634671 b=b1
# H 0.634671 -0.634671 -0.634671
# END
# CONSTRAINTS
# block b1
# END
# Such geometry optimization will not be discussed here any further. The next
# input for ADF shows how to perform a frequency calculation with MBH.
$ADFBIN/adf <