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Re^3: Memory for CASSCF(8,8)

Solntsev Pasha
solntsev@univ.kiev.ua


Same thing with XMCQDPT2 (CASSCF(7,7))

********** ROUTINE MQCACI **********************************************
***** ERROR: MEMORY REQUEST EXCEEDS MAXIMUM.
 1692001415 WORDS REQUIRED    140000000 AVAILABLE.

CPU        TIME:   STEP =     61.31 ,  TOTAL =     1694.4 SECONDS (   28.2 MIN)
WALL CLOCK TIME:   STEP =    164.10 ,  TOTAL =     2118.1 SECONDS (   35.3 MIN)
CPU UTILIZATION:   STEP =     37.36%,  TOTAL =      80.00%

   27206471 WORDS OF    DYNAMIC MEMORY USED
EXECUTION OF FIREFLY TERMINATED ABNORMALLY AT 18:58:04 LT  17-NOV-2010


My input file :


$CONTRL SCFTYP=MCSCF RUNTYP=energy MAXIT=200 MULT=1 coord=unique exetyp=run  nzvar=162 mplevl=2   fstint=.t.   gencon=.t.  inttyp=hondo  icut=10   itol=30   d5=.t.  wide=.t.   $end
$zmat auto=.t. dlc=.t.   $end
$MCSCF cistep=aldet  maxit=200 micit=200  $end
$det group=c2  ncore=125 nact=14 nels=14 itermx=200 nstate=3 $end
$SYSTEM TIMLIM=9999999999 mwords=140  kdiag=0 nojac=100 $END
$trans mptran=2 dirtrf=.t. aoints=dist altpar=.t. mode=112 cuttrf=1d-13 $end
$gugem pack2=.t.    $end
$local symloc=.t. $end
$BASIS GBASIS=n31 ngauss=6 ndfunc=1 npfunc=1 $END
$SCF DIRSCF=.TRUE.  $end
$p2p p2p=.t. dlb=.t. $end
$smp call64=.t.   $end
$guess  guess=moread norb=648  $end
$mcqfit $end
$XMCQDPT inorb=1 edshft=0.2 kstate(1)=1,1,1,1,1,1,1,1,1,1  $END
$moorth syms=1 symden=1 symvec=1 tolsym=1d-7  $end  
$DATA
XMCQDPT2//CASSCF(7,7)//6-31G(d,p)
CN 2



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