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Re^2: state-averaged restricted active space SCF

Michal Krompiec
michal.krompiec@merckgroup.com


Another attempt, same error. What could be wrong?


$smp np=16 smppar=.t. $END
$contrl icut=12
SCFTYP=MCSCF  RUNTYP=ENERGY MAXIT=600
COORD=UNIQUE D5=.TRUE.
UNITS=ANGS   wide=.t. $END
$DFTD versn=4 $END
$SYSTEM MASMEM=200 MWORDS=330
TIMLIM=60000  aoints=dist $END
$BASIS EXTFIL=.t. GBASIS=cc-pvtz $END
$SCF SOSCF=.f. DIIS=.t. DIRSCF=.t. MAXDII=600 NPUNCH=2
FDIFF=.f. NCONV=7 $END
$TRANS MPTRAN=2 DIRTRF=.T. AOINTS=DIST ALTPAR=.T. MODE=112 $END
$ciinp castrf=.t. $end
$INTGRL QFMM=.f. SCHWRZ=.TRUE. $END
$DRT group=C1  fors=.f. foci=.f.
soci=.f. iexcit=1 nmcc=201 ndoc=3 nval=25
next=0 naos=0 nbos=0 nalp=0 $END
$GUGDIA nstate=4
$END
!$GUGDM2 wstate(1)=0.25,0.25,0.25,0.25 $end
$GUGEM CUTOFF=1.0D-20 dirci=.f. pack2=.t. $END
$GUGDIA CVGTOL=1.0D-7 $END
$GUGDM2 CUTOFF=1.0D-15 $END
$MCSCF cistep=guga ACURCY=1D-7 ENGTOL=1.0D-12
FORS=.f. $END
$guess guess=moread norb=2200 $end


         -----------------
         MCSCF CALCULATION
         -----------------

----- NUCLEAR ENERGY ----- =      7087.1931441417

         -----------------------     ----------------------------
         GUGA DISTINCT ROW TABLE     WRITTEN BY B.R.BROOKS,P.SAXE
         -----------------------     ----------------------------

WARNING! THIS VERSION OF FIREFLY IS PROBABLY OUTDATED!
PLEASE CHECK FIREFLY HOMEPAGE FOR INFORMATION ON UPDATES!


     GROUP=C1           NPRT=       0
      FORS=       F   INTACT=       F
      FOCI=       F   MXNINT=   20000
      SOCI=       F   MXNEME=    7500
    IEXCIT=       1   NWORD =  180018

     -CORE-    -INTERNAL-  -EXTERNAL-
    NFZC=   0   NDOC=   3   NEXT=   0
    NMCC= 201   NAOS=   0   NFZV=   0
                NBOS=   0
                NALP=   0
                NVAL=  25

THE MAXIMUM ELECTRON EXCITATION WILL BE   1

SYMMETRIES FOR THE 201 CORE,  28 ACTIVE,   0 EXTERNAL MO-S ARE
    CORE= A     A     A     A     A     A     A     A     A     A
A     A     A     A     A     A     A     A     A     A
A     A     A     A     A     A     A     A     A     A
A     A     A     A     A     A     A     A     A     A
A     A     A     A     A     A     A     A     A     A
A     A     A     A     A     A     A     A     A     A
A     A     A     A     A     A     A     A     A     A
A     A     A     A     A     A     A     A     A     A
A     A     A     A     A     A     A     A     A     A
A     A     A     A     A     A     A     A     A     A
A     A     A     A     A     A     A     A     A     A
A     A     A     A     A     A     A     A     A     A
A     A     A     A     A     A     A     A     A     A
A     A     A     A     A     A     A     A     A     A
A     A     A     A     A     A     A     A     A     A
A     A     A     A     A     A     A     A     A     A
A     A     A     A     A     A     A     A     A     A
A     A     A     A     A     A     A     A     A     A
A     A     A     A     A     A     A     A     A     A
A     A     A     A     A     A     A     A     A     A
A
  ACTIVE= A     A     A     A     A     A     A     A     A     A
          DOC   DOC   DOC   VAL   VAL   VAL   VAL   VAL   VAL   VAL
  ACTIVE= A     A     A     A     A     A     A     A     A     A
          VAL   VAL   VAL   VAL   VAL   VAL   VAL   VAL   VAL   VAL
  ACTIVE= A     A     A     A     A     A     A     A
          VAL   VAL   VAL   VAL   VAL   VAL   VAL   VAL

MOLECULAR CHARGE          =    0
NUMBER OF ALPHA ELECTRONS =  204
NUMBER OF  BETA ELECTRONS =  204

THE ELECTRONIC STATE IS  1-A

THE DISTINCT ROW TABLE HAS        56 ROWS.
THE WAVEFUNCTION  CONTAINS        76 WALKS (CSF-S).

TOTAL NUMBER OF INTEGRALS =      89579
NUMBER OF INTEGRALS/GROUP =      20000
NUMBER OF INTEGRAL GROUPS =          5
MAXIMUM RECORD SIZES ARE      8225 FOR UNIT 11        76 FOR UNIT 12
                             20000 FOR UNIT 15     22501 FOR UNIT 16
...... END OF -DRT- GENERATION ......

                        TIMING STATISTICS ON RANK 0:
CPU        TIME:   STEP =      0.72 ,  TOTAL =       49.2 SECONDS (    0.8 MIN)
WALL CLOCK TIME:   STEP =      0.77 ,  TOTAL =       45.1 SECONDS (    0.8 MIN)
CPU UTILIZATION:   STEP =     93.98%,  TOTAL =     109.21%
OPENING FILE DAFL30 WITH       81 LOGICAL RECORDS OF 5456896 WORDS
DAFL30 WILL CONTAIN A MAXIMUM OF    6906384 PHYSICAL RECORDS
EACH PHYSICAL RECORD WILL CONTAIN      64   WORDS


EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION
SCHWARZ INEQUALITY OVERHEAD:    937970 INTEGRALS, CPU TIME=        0.04

         ------------------------------
         CASSCF INTEGRAL TRANSFORMATION
         ------------------------------
AO INTEGRALS WILL BE CALCULATED IN DIRECT MODE...

Fatal error in CASTRF, error code =        -1



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