[molpro-user] Error: Overflow in exponential generator

[Andrew Rosen]

Hello,
I am running a CASPT2 calculation on FeS. However, I receive the following error
message: zz= 4933.00251596958 nterm= 10001 ? Overflow in exponential generator ? The problem occurs in muint2:updui
Any idea what this indicates and how it can be resolved?
Here is my input:
***, casscf_caspt2_fes gprint, orbitals, civector memory, 125, m set, charge=0 set, spin=4 c=[9,3,3,0] o=[7+c(1),3+c(2),3+c(3),1+c(4)] !o-c = active orbitals geomtyp=xyz geometry={ Fe 0.000000 0.000000 0.000000 S 1.960000 0.000000 0.000000 } basis=aug-cc-pVTZ hf uhf {casscf closed,c(1),c(2),c(3),c(4) occ,o(1),o(2),o(3),o(4) } {multi closed,c(1),c(2),c(3),c(4) occ,o(1),o(2),o(3),o(4) pspace,10 } {rs2,xms=1,mix=1} put,molden,casscf_caspt2_fes.molden
Here is the relevant part of my output:
Setting scratch file implementation to df 1PROGRAM * MULTI (Direct Multiconfiguration SCF) Authors: P.J. Knowles, H.-J.
Werner (1984) S.T. Elbert (1988) Number of closed-shell orbitals: 15 ( 9 3 3 0 ) Number of active orbitals: 14 ( 7 3 3 1 ) Number of external orbitals: 114 ( 42 28 28 16 ) Molecular orbitals read from record 2140.2 Type=MCSCF/NATURAL (state 1.1) Wavefunction dump at record 2141.2 Convergence thresholds 0.10E-01 (gradient) 0.10E-05 (energy) 0.10E-02 (step
length) Number of orbital rotations: 1105 ( 81 Core/Active 546 Core/Virtual 0
Active/Active 478 Active/Virtual) Total number of variables: 1105 ITER. MIC NCI NEG ENERGY(VAR) ENERGY(PROJ) ENERGY CHANGE GRAD(0) GRAD(ORB)
GRAD(CI) STEP TIME 1 200 0 0 -1636.32478886 -2278.59498333 -642.27019448 4.5848038915.49091256
0.00000000 0.25D+01 3.97 2 201 0 0 -1617.43568430 -1784.54250389 -167.10681958 14.20444960 3.28767730
0.00000000 0.16D+01 8.37 3 201 0 0 -1619.98983143 -1757.81472638 -137.82489494 9.06267977 0.38160069
0.00000000 0.17D+01 13.26 4 201 0 0 -1624.46404613 -1773.31008295 -148.84603682 9.13703354 1.01409046
0.00000000 0.16D+01 17.71 5 201 0 0 -1623.15928098 -1859.47718813 -236.31790715 9.26978464 1.87010289
0.00000000 0.12D+01 22.32 6 201 0 0 -1627.94731713 -1924.82071840 -296.87340127 6.20277339 2.36648215
0.00000000 0.11D+01 26.75 7 201 0 0 -1623.32553269 -1876.60182015 -253.27628746 5.82296938 2.40385291
0.00000000 0.12D+01 32.43 8 201 0 0 -1625.17070007 -1856.06673244 -230.89603237 9.47014702 2.05460418
0.00000000 0.19D+01 37.07 9 201 0 0 -1567.67748756 -1888.79006525 -321.11257769 *********** 2.94358214
0.00000000 0.16D+01 41.65 10 201 0 0 -1625.58361683 -1856.13712752 -230.55351068 8.40778505 3.92290580
0.00000000 0.15D+01 46.05 zz= 4933.00251596958 nterm= 10001 ? Error ? Overflow in exponential generator ? The problem occurs in muint2:updui
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