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Dear Andrew,<br>
when I run your input with Molpro 2015, the first "hf" command
results in a non-converged calculation.<br>
In the output, in the RHF-SCF section you find that the calculation
stops after 60 cycles <br>
(which is also the "MAX. NUMBER OF ITERATIONS: 60"), and
there is a message<br>
<br>
" No convergence "<br>
<br>
at the end of the RHF-SCF section. The following UHF-SCF does not
converge either.<br>
You have to converge these calculations first. <br>
Also check whether the orbital guess is correct, where it says:<br>
<br>
"Orbital guess generated from atomic densities. Full valence
occupancy: 13 5 5 1<br>
<br>
Molecular orbital dump at record 2100.2<br>
<br>
Initial alpha occupancy: 12 5 5 1<br>
Initial beta occupancy: 11 4 4 0<br>
Wave function symmetry: 1 "<br>
<br>
<br>
best wishes<br>
Klaus<br>
<br>
<br>
<br>
<div class="moz-cite-prefix">On 12.07.2016 07:47, Andrew Rosen
wrote:<br>
</div>
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<div>Hello,</div>
<div><br>
</div>
<div>I am running a CASPT2 calculation on FeS. However, I
receive the following error message: </div>
<div>zz= 4933.00251596958 nterm= 10001</div>
<div>? Overflow in exponential generator</div>
<div>? The problem occurs in muint2:updui</div>
<div><br>
</div>
<div>Any idea what this indicates and how it can be
resolved? </div>
<div><br>
</div>
<div style="max-width: 590px; width: 100%;"><img
title="separator" alt="separator" style="width:100%;
height: 1px; max-height:1px; vertical-align:middle;"
src="cid:part1.1F9ACCB8.F92B1072@theochem.uni-stuttgart.de"
height="1" width="100"></div>
<div>Here is my input:</div>
<div><br>
</div>
<div>***, casscf_caspt2_fes</div>
<div>gprint, orbitals, civector</div>
<div>memory, 125, m</div>
<div> </div>
<div>set, charge=0</div>
<div>set, spin=4</div>
<div> </div>
<div>c=[9,3,3,0]</div>
<div>o=[7+c(1),3+c(2),3+c(3),1+c(4)] !o-c = active
orbitals</div>
<div> </div>
<div>geomtyp=xyz</div>
<div>geometry={</div>
<div>Fe 0.000000 0.000000 0.000000</div>
<div>S 1.960000 0.000000 0.000000</div>
<div>}</div>
<div> </div>
<div>basis=aug-cc-pVTZ</div>
<div> </div>
<div>hf</div>
<div>uhf</div>
<div> </div>
<div>{casscf</div>
<div>closed,c(1),c(2),c(3),c(4)</div>
<div>occ,o(1),o(2),o(3),o(4)</div>
<div>}</div>
<div> </div>
<div>{multi</div>
<div>closed,c(1),c(2),c(3),c(4)</div>
<div>occ,o(1),o(2),o(3),o(4)</div>
<div>pspace,10</div>
<div>}</div>
<div> </div>
<div>{rs2,xms=1,mix=1}</div>
<div> </div>
<div>put,molden,casscf_caspt2_fes.molden</div>
<div><br>
</div>
<div style="max-width: 590px; width: 100%;"><img
title="separator" alt="separator" style="width:100%;
height: 1px; max-height:1px; vertical-align:middle;"
src="cid:part1.1F9ACCB8.F92B1072@theochem.uni-stuttgart.de"
height="1" width="100"></div>
<div>Here is the relevant part of my output:</div>
<div><br>
</div>
<div> Setting scratch file implementation to df </div>
<div> </div>
<div>1PROGRAM * MULTI (Direct Multiconfiguration SCF)
Authors: P.J. Knowles, H.-J. Werner (1984) S.T. Elbert
(1988)
</div>
<div> </div>
<div> </div>
<div> Number of closed-shell orbitals: 15 ( 9 3 3 0 )
</div>
<div> Number of active orbitals: 14 ( 7 3 3 1 )
</div>
<div> Number of external orbitals: 114 ( 42 28 28 16 )
</div>
<div> </div>
<div> Molecular orbitals read from record 2140.2
Type=MCSCF/NATURAL (state 1.1)
</div>
<div> </div>
<div> Wavefunction dump at record 2141.2
</div>
<div> </div>
<div> Convergence thresholds 0.10E-01 (gradient) 0.10E-05
(energy) 0.10E-02 (step length)
</div>
<div> </div>
<div> Number of orbital rotations: 1105 ( 81 Core/Active
546 Core/Virtual 0 Active/Active 478 Active/Virtual)
</div>
<div> Total number of variables: 1105
</div>
<div> </div>
<div> </div>
<div> ITER. MIC NCI NEG ENERGY(VAR) ENERGY(PROJ) ENERGY
CHANGE GRAD(0) GRAD(ORB) GRAD(CI) STEP TIME
</div>
<div> </div>
<div> 1 200 0 0 -1636.32478886 -2278.59498333
-642.27019448 4.5848038915.49091256 0.00000000 0.25D+01
3.97
</div>
<div> 2 201 0 0 -1617.43568430 -1784.54250389
-167.10681958 14.20444960 3.28767730 0.00000000 0.16D+01
8.37
</div>
<div> 3 201 0 0 -1619.98983143 -1757.81472638
-137.82489494 9.06267977 0.38160069 0.00000000 0.17D+01
13.26
</div>
<div> 4 201 0 0 -1624.46404613 -1773.31008295
-148.84603682 9.13703354 1.01409046 0.00000000 0.16D+01
17.71
</div>
<div> 5 201 0 0 -1623.15928098 -1859.47718813
-236.31790715 9.26978464 1.87010289 0.00000000 0.12D+01
22.32
</div>
<div> 6 201 0 0 -1627.94731713 -1924.82071840
-296.87340127 6.20277339 2.36648215 0.00000000 0.11D+01
26.75
</div>
<div> 7 201 0 0 -1623.32553269 -1876.60182015
-253.27628746 5.82296938 2.40385291 0.00000000 0.12D+01
32.43
</div>
<div> 8 201 0 0 -1625.17070007 -1856.06673244
-230.89603237 9.47014702 2.05460418 0.00000000 0.19D+01
37.07
</div>
<div> 9 201 0 0 -1567.67748756 -1888.79006525
-321.11257769 *********** 2.94358214 0.00000000 0.16D+01
41.65
</div>
<div> 10 201 0 0 -1625.58361683 -1856.13712752
-230.55351068 8.40778505 3.92290580 0.00000000 0.15D+01
46.05
</div>
<div> zz= 4933.00251596958 nterm= 10001
</div>
<div><b> ? Error
</b></div>
<div><b> ? Overflow in exponential generator
</b></div>
<div><b> ? The problem occurs in muint2:updui
</b></div>
<img moz-do-not-send="true" style="border:0; width:0px;
height:0px;"
src="https://app.mixmax.com/api/track/v2/XTozNAyz3ATu5VL0C/ISdkVmLuJXZ0NXZ3hGdy9mbuUHQuV2cvJnI/iQXZu5ybyBHbv1GQyV2c11ybyBHbv1mI/?sc=false"
alt="" align="left" height="0" width="0">
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