#! /bin/sh
# Analytical frequencies with subsequent calculation of unrestricted
# vibrational circular dichroism (VCD)
# This test is using a small basis set; use of a large basis set for
# chemical application is recommended
$AMSBIN/ams <<eor
Task SinglePoint
System
Atoms
C -1.194957 0.619864 0.018398
Br 0.712857 0.534545 0.755317
Cl -0.705615 -0.120328 -1.557332
F -1.636918 1.848290 -0.093005
H -1.832068 -0.042181 0.608806
End
Charge 1
End
Properties
VCD Yes
End
Engine ADF
Basis
Type DZP
Core None
End
XC
GGA BLYP
end
Unrestricted Yes
SpinPolarization 1
LinearScaling
Overlap_Int 98
End
EndEngine
eor