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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 height="1" title="separator" alt="separator" width="100" style="width:100%; height: 1px; max-height:1px; vertical-align:middle;" src="cid:f9fce0f4e8009a72"></div><div></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></div><div></div><div></div><div>put,molden,casscf_caspt2_fes.molden</div><div><br></div><div style="max-width: 590px; width: 100%;"><img height="1" title="separator" alt="separator" width="100" style="width:100%; height: 1px; max-height:1px; vertical-align:middle;" src="cid:f9fce0f4e8009a72"></div><div></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 align="left" width="0" height="0" style="border:0; width:0px; height:0px;" src="https://app.mixmax.com/api/track/v2/XTozNAyz3ATu5VL0C/ISdkVmLuJXZ0NXZ3hGdy9mbuUHQuV2cvJnI/iQXZu5ybyBHbv1GQyV2c11ybyBHbv1mI/?sc=false" alt="">
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