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<div>Hello, </div>
<div> </div>
<div>I keep getting error messages of the following type in Molpro 2012.1 when doing MRCI jobs: </div>
<div> </div>
<div>zz= 1194.77140253933 nterm= 10001</div>
<div> ? Error</div>
<div> ? Overflow in exponential generator</div>
<div> ? The problem occurs in muint2:updui</div>
<div> </div>
<div>There seems to be no clear pattern as to when this error occurs. It might be at some rather random point in a geometry optimization or in a single-point energy step of a numerical frequency job. </div>
<div>Can anybody clarify what this means exactly and if there is a fix to this?</div>
<div> </div>
<div>I also noticed the following lines in the *.log file, not sure if this is related to my problem: </div>
<div> </div>
<div>Orbital overlap <old|new>: < 1.1| 1.1> = 0.698248 < 2.1| 2.1> = 0.608532 < 3.1| 3.1> = 0.503882 < 4.1| 4.1> = 0.741411</div>
<div> < 5.1| 5.1> = 0.534934 < 6.1| 6.1> = 0.966994 < 7.1| 7.1> = 0.948818 < 8.1| 8.1> = 0.957069</div>
<div> < 9.1| 9.1> = 0.960224 <10.1|10.1> = 0.964671 <11.1|11.1> = 0.979189 <12.1|12.1> = 0.970835</div>
<div> <13.1|13.1> = 0.960944 <14.1|14.1> = 0.968968 <15.1|15.1> = 0.946732 <16.1|16.1> = 0.961805</div>
<div> <17.1|17.1> = 0.950729 <18.1|18.1> = 0.934844 <19.1|19.1> = 0.982848 <20.1|20.1> = 0.940276</div>
<div> <21.1|21.1> = 0.939871 <22.1|22.1> = 0.965210</div>
<div> </div>
<div>As I understand, these numbers should be usually very close to 1. I suspect that somehow wrong orbitals are read during the geometry optimization.</div>
<div> </div>
<div>This is my input file: </div>
<div> </div>
<div>***,TS-opt</div>
<div>FILE,2,record2</div>
<div>memory,700,M</div>
<div>angstrom</div>
<div>geometry={</div>
<div> C1</div>
<div> O2, C1, RA</div>
<div> O3, O2, RB, C1, AA</div>
<div> H4, C1, RC, O2, AB, O3, DA</div>
<div> H5, C1, RD, O2, AC, O3, DB</div>
<div> C6, C1, RE, O2, AD, O3, DC</div>
<div> O7, C6, RF, C1, AE, O2, DD</div>
<div> H8, C6, RG, C1, AF, O2, DE</div>
<div> H9, C6, RH, C1, AG, O2, DF</div>
<div> }</div>
<div> </div>
<div>readvar,coo_inp.act</div>
<div> </div>
<div>basis=cc-pVDZ</div>
<div> </div>
<div>{CASSCF</div>
<div>closed,18</div>
<div>occ, 22</div>
<div>wf,40,1,0</div>
<div>}</div>
<div> </div>
<div>put,molden,orbitals-init.molden</div>
<div> </div>
<div>MRCI</div>
<div> </div>
<div>{OPTG,NUMERICAL,VARIABLE=ENERGD0,SAVEACT=coo_opt.act,SAVEXYZ=coo_opt.xyz,MAXIT=100</div>
<div>ROOT,2}</div>
<div> </div>
<div>put,molden,orbitals-final.molden</div>
<div> </div>
<div>---</div>
<div> </div>
<div>Contents of coo_inp.act: </div>
<div> </div>
<div>RA = 1.44555409 ANGSTROM</div>
<div> RB = 1.32218102 ANGSTROM</div>
<div> AA = 109.60072498 DEGREE</div>
<div> RC = 1.10042061 ANGSTROM</div>
<div> AB = 107.79260503 DEGREE</div>
<div> DA = -60.48504956 DEGREE</div>
<div> RD = 1.09924989 ANGSTROM</div>
<div> AC = 104.58318190 DEGREE</div>
<div> DB = -177.54442173 DEGREE</div>
<div> RE = 1.53891741 ANGSTROM</div>
<div> AD = 112.23215675 DEGREE</div>
<div> DC = 64.16930776 DEGREE</div>
<div> RF = 1.38230926 ANGSTROM</div>
<div> AE = 114.24523883 DEGREE</div>
<div> RG = 1.10850568 ANGSTROM</div>
<div> AF = 109.40023469 DEGREE</div>
<div> DE = 1.13756982 DEGREE</div>
<div> RH = 1.10746338 ANGSTROM</div>
<div> AG = 111.96709591 DEGREE</div>
<div> DF = -115.24016010 DEGREE</div>
<div> DD = 121.44849573 DEGREE</div>
<div> </div>
<div>Note: record2 contains orbitals from a previous single-point CASSCF job.</div>
<div> </div>
<div>In this case, the crash happens at task no. 76 of the initial numerical Hessian calculation, in iteration no. 2 of the CASSCF step. </div>
<div> </div>
<div>Best regards, </div>
<div>Mark</div>
<div> </div>
<div>----------------------------------------------------</div>
<div>Dr. Mark Pfeifle</div>
<div style="margin-bottom:12pt;">Chemical Sciences & Engineering Division – Fundamental Interactions
<br>
Argonne National Laboratory <br>
9700 S Cass Ave <br>
Lemont, IL, 60439 <br>
<a href="mailto:mpfeifle@anl.gov"><font color="#0082BF"><u>mpfeifle@anl.gov</u></font></a>
<br>
+1 (630) 252-3717 </div>
<div> </div>
<div> </div>
<div> </div>
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