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ISC error:Fatal error in DETDM2, error code = -3

Antonio Carlos Borin
antonioc.borin@gmail.com


Dear friends,

I´m using the following input for computing an ISC:

$CONTRL NZVAR=1 SCFTYP=MCSCF MPLEVL=0 RUNTYP=optimize ICUT=13 D5=.T. $END
$ZMAT DLC=1 AUTO=1 $END
$SYSTEM TIMLIM=9999999 MWORDS=300 nojac=1 kdiag=0 $END
$moorth nostf=1 nozero=1 tole=0 tolz=0 $end
$trans altpar=.t. mptran=2 dirtrf=.t. MODE=100 CUTTRF=1D-13 $end
!
$BASIS  EXTFIL=.T. GBASIS=cc-pvdz $END
$GUESS GUESS=MOREAD NORB=144 norder=0 $END
!
$DET NCORE=26 NELS=14 NACT=10 NSTATE=4 PURES=.F.
 CVGTOL=1D-8 GROUP=C1 wstate(1)=1,1,1,1 $END
!
$MCSCF CISTEP=aldet istate=3 soscf=.t. focas=.t.
 acurcy=1d-7 ENGTOL=1.0d-12 maxit=300 CASHFT=0.25 ntrack=4 $END
!
$mcaver jstate=4 conic=2 target=pure $end
!
$track  tol=1.4 freeze=.t. sticky=.f. update=.t. reset=.f. delciv=.f. $end
$statpt nstep=400 opttol=3.0d-5 fmaxt=1000 method=conic $end
$conic SHIFT0=1d-7 SHIFT=1D-7 $end

The ISC is between the third and fourth mcscf states.

The calculation ends with the following error message:

..... DONE WITH DETERMINANT CI COMPUTATION .....

                        TIMING STATISTICS ON NODE 0:
CPU        TIME:   STEP =     12.63 ,  TOTAL =       21.3 SECONDS (    0.4 MIN)
WALL CLOCK TIME:   STEP =     12.50 ,  TOTAL =       21.1 SECONDS (    0.4 MIN)
CPU UTILIZATION:   STEP =    101.07%,  TOTAL =     100.85%

    --------------------------------------------------
     ONE AND TWO PARTICLE DENSITY MATRIX COMPUTATION
           PROGRAM WRITTEN BY ALEX A. GRANOVSKY
    --------------------------------------------------

Fatal error in DETDM2, error code =        -3

If I change "RUNTYP=optimize" to "RUNTYP=energy" the calculation converges without problem.

Could you help?
Best
Antonio


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