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Alex Granovsky
gran@classic.chem.msu.su

see this thread for details:

http://classic.chem.msu.su/cgi-bin/ceilidh.exe/gran/gamess/forum/?C382ea90a2aeQ-8850-826-00.htm


Kind regards,
Alex Granovsky


On Fri Aug 1 '14 3:28am, Antonio Carlos Borin wrote
---------------------------------------------------
>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