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<p style="margin-bottom: 0cm" lang="en-US">I have a problem with scf
convergence during geometry optimization. When I compute the
single
point on MP2 level of theory I do not have any problem but during
during optimization process the program stops without doing even
one
optimization point due to lack of scf convergence. Could anyone
help
me ? I put my input file and error info. Below.</p>
<p style="margin-bottom: 0cm" lang="en-US"><br>
</p>
<p style="margin-bottom: 0cm" lang="en-US">Pawel Kadlubanski </p>
<p style="margin-bottom: 0cm" lang="en-US"><br>
</p>
<p style="margin-bottom: 0cm" lang="en-US">
***,FTALOCYJANINA-IN-MP2;</p>
<p style="margin-bottom: 0cm" lang="en-US">Memory,600 MW;</p>
<p style="margin-bottom: 0cm" lang="en-US">Gprint,basis; ! Print
basis information</p>
<p style="margin-bottom: 0cm" lang="en-US">Gprint,orbital; ! Print
orbitals in SCF and MCSCF</p>
<p style="margin-bottom: 0cm" lang="en-US"><br>
</p>
<p style="margin-bottom: 0cm" lang="en-US">geometry=ftalo_In.xyz</p>
<p style="margin-bottom: 0cm" lang="en-US"><br>
</p>
<p style="margin-bottom: 0cm" lang="en-US">basis=LANL2DZ</p>
<p style="margin-bottom: 0cm" lang="en-US"><br>
</p>
<p style="margin-bottom: 0cm" lang="en-US">{uhf;shift,-1.0,-0.5;maxit,300,save,,2100.2}</p>
<p style="margin-bottom: 0cm" lang="en-US">ump2 </p>
<p style="margin-bottom: 0cm" lang="en-US">optg,MAXIT=100,ENERGY=1d-5</p>
<p style="margin-bottom: 0cm" lang="en-US">{frequencies</p>
<p style="margin-bottom: 0cm" lang="en-US">thermo,sym=auto </p>
<p style="margin-bottom: 0cm" lang="en-US">print,thermo} </p>
<p style="margin-bottom: 0cm" lang="en-US"> </p>
<p style="margin-bottom: 0cm" lang="en-US">put,molden,ftalo_In.molden;</p>
<p style="margin-bottom: 0cm" lang="en-US">-----</p>
<p style="margin-bottom: 0cm" lang="en-US"><br>
</p>
<p style="margin-bottom: 0cm" lang="en-US">PROGRAM * OPT (Geometry
optimization) Authors: F. Eckert and H.-J. Werner</p>
<p style="margin-bottom: 0cm" lang="en-US"><br>
</p>
<p style="margin-bottom: 0cm" lang="en-US"><br>
</p>
<p style="margin-bottom: 0cm" lang="en-US"> BFGS update of hessian</p>
<p style="margin-bottom: 0cm" lang="en-US"><br>
</p>
<p style="margin-bottom: 0cm" lang="en-US"> *** Long output written
to logfile /home/pawel001/molpro/testFtaloMP2/ftalo_In.log ***</p>
<p style="margin-bottom: 0cm" lang="en-US"><br>
</p>
<p style="margin-bottom: 0cm" lang="en-US"><br>
</p>
<p style="margin-bottom: 0cm" lang="en-US"> Geometry optimization
using default procedure for command UMP2</p>
<p style="margin-bottom: 0cm" lang="en-US"><br>
</p>
<p style="margin-bottom: 0cm" lang="en-US"> Geometry written to
block 1 of record 700</p>
<p style="margin-bottom: 0cm" lang="en-US"><br>
</p>
<p style="margin-bottom: 0cm" lang="en-US"> Generated 165
symmetrical
displacements</p>
<p style="margin-bottom: 0cm" lang="en-US"><br>
</p>
<p style="margin-bottom: 0cm" lang="en-US"> Number of displacements
for numerical gradient: 330</p>
<p style="margin-bottom: 0cm" lang="en-US"><br>
</p>
<p style="margin-bottom: 0cm" lang="en-US"> ? Error</p>
<p style="margin-bottom: 0cm" lang="en-US"> ? No convergence</p>
<p style="margin-bottom: 0cm" lang="en-US"> ? The problem occurs in
uhfpro</p>
<p style="margin-bottom: 0cm" lang="en-US"><br>
</p>
<p style="margin-bottom: 0cm" lang="en-US"> GLOBAL ERROR fehler on
processor 0</p>
<p style="margin-bottom: 0cm" lang="en-US"><br>
</p>
<p style="margin-bottom: 0cm" lang="en-US"><br>
</p>
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