Ceilidh ... Re^2: state-averaged restricted active space SCF

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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 THIS VERSION OF FIREFLY IS PROBABLY OUTDATED!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

Fri Mar 16 '18 2:33pm

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