Hello to all.

Please excuse me for the redundancy. I discovered one error from my orginal input file, that was a misassigned point group (Correct on is C2v). However, after fixing this, and modifying a couple of other things, I get this error:

<Apr22-2002> <01:22:52> ADF 2000.02 RunTime: Apr22-2002 01:22:52
 <Apr22-2002> <01:22:52> Raman/IR frequencies
 <Apr22-2002> <01:22:52> RunType : SINGLE POINT
 <Apr22-2002> <01:22:53> error from symmetrization in GEOMET
 <Apr22-2002> <01:22:53> ardel: last array to be deleted not found
 <Apr22-2002> <01:22:53> error from symmetrization in GEOMET
 <Apr22-2002> <01:22:53> END

>From this input:

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

RESTART TAPE13

XC
 GGA LB94
End

ATOMS
1.F 0.006526 -0.014183 0.000 dą.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 C(2v)

RESPONSE
   AllComponents
   RAMAN
END

End Input
eor

One respondant thought that my mistake was in my description of a planar molecule, however that is the correct geometry. I found the point group assignment from the TAPE21 output file of the geometry optimization calculation, and it confirmed the C2v symmetry.

I am open to any suggestions.

Thank you all for your consideration.

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 08:37:26