I am doing some calculations with the ClF3 molecule. So far, all of my Geometry optimizations have yielded results exactly on target with experimental values. I have since been trying to predict RAMAN and IR intensities using the RESPONSE program. I have been completely unsuccessful in finding any results in both the 'logfile' and 'TAPE21' output files. Below is a copy of the commands I used:

$ADFBIN/adf <<eor
title Raman/IR frequencies

RESTART t13.ClF3

XC
 GGA LB94
End

ATOMS
1. F 0.006526 -0.014183 0.000
2. Cl 1.680728 -0.023177 0.000
3. F 1.674798 1.736431 0.000
4. F 1.656159 -1.779451 0.000
End

Fragments
F t21.F
Cl t21.Cl
End

SYMMETRY
D(2h)

RESPONSE
   ALLCOMPONENTS
   RAMAN
   Raman Scattering
End

End Input
eor

I restarted from a TAPE13 file of a geometry optimization calculation (as per p. 70 of the manual). If any one has any ideas, I would appreciate it very much.

Respectfully,

WD

William Delfs
wjdelfs_at_inst.augie.edu
Augustana College
2001 S. Summit Ave.
Sioux Falls, SD 57197
(605)274-4454
Received on 2002-04-22 00:07:44