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Hi,<BR>
I am trying to do an optimization of a helium oxygen cluster, constraining the distances between the oxygen and helium centers of mass, using the SLAPAF optimization program. The input is as follows, following the directions in the manual.<BR>
***,Iodide Water Cluster<BR>memory,400,m<BR>print,basis,orbitals<BR>
R1=1.0<BR>R2=1.0<BR>R3=1.0<BR>R4=1.0<BR>
GEOMETRY<BR>He1 0, 0.0 R1 0.0<BR>He2 0, 0.0 0.0 0.0<BR>O3 0, 0.0 0.0 R4<BR>O4 0, 0.0 R2 R3<BR>END<BR>
basis=6-31+G(d)<BR>
<BR>
{hf}<BR>
{optg,method=slnr<BR>constraint,3,dissoc,group1=[He1,He2],group2=[O3,O4]<BR>}<BR>
---<BR>The program fails to start the optimization, giving the following error message at the end of the output file<BR>
<BR><FONT size=1>
PROGRAM * OPT (Geometry optimization) Authors: F. Eckert and H.-J. Werner<BR>
? Error<BR>
? Wrong atoms specification<BR>
? The problem occurs in CONS_PARSESTR<BR>
ERROR EXIT<BR>
CURRENT STACK: MAIN<BR></FONT>
<BR>
Everything else appears ok, but it just fails. I have tried various types of geometry input, including z matrix and cartesian, all to no avail. Am I missing something obvious? I simply can't get it to run. Any successful sample input files would be very welcome Thank's for your help.<BR>
<BR>
Laura <BR>
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